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NCID-ZINC06004887

 MMsINC code: MMs02515619
Type: Neutral
Formula: C33H40N2O6
SMILES:   O(C(C)(C)C)c1ccc(cc1)CC(NC(C(=O)NC(Cc1ccccc1)C(OCc1ccccc1)=O
)C)C(OC)=O
InChI:   InChI=1/C33H40N2O6/c1-23(34-28(31(37)39-5)21-25-16-18-27(19-17-25)41-33(2,3)4)30(36)35-29(20-24-12-8-6-9-13-24)32(38)40-22-26-14-10-7-11-15-26/h6-19,23,28-29,34H,20-22H2,1-5H3,(H,35,36)/t23-,28+,29+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=228.987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 560.691 g/mol  logS: -7.13225  SlogP: 4.66334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827827  Sterimol/B1: 3.03576  Sterimol/B2: 6.25873  Sterimol/B3: 7.52323
  Sterimol/B4: 8.50756  Sterimol/L: 23.0661 
 
 Surface and Volume Properties
  Accessible surface: 909.444  Positive charged surface: 579.543  Negative charged surface: 329.901  Volume: 561
  Hydrophobic surface: 745.506  Hydrophilic surface: 163.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.