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NCID-ZINC05341231

 MMsINC code: MMs02453565
Type: Neutral
Formula: C31H33NO8
SMILES:   O1C(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(O)C(OC(=O)C)C(NC(=O)C)
C1OC(=O)C
InChI:   InChI=1/C31H33NO8/c1-20(33)32-27-29(38-21(2)34)28(36)26(40-30(27)39-22(3)35)19-37-31(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18,26-30,36H,19H2,1-3H3,(H,32,33)/t26-,27+,28+,29+,30-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 547.604 g/mol  logS: -6.01754  SlogP: 3.3919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.354294  Sterimol/B1: 2.70416  Sterimol/B2: 4.33868  Sterimol/B3: 8.58107
  Sterimol/B4: 8.7687  Sterimol/L: 15.5701 
 
 Surface and Volume Properties
  Accessible surface: 846.978  Positive charged surface: 506.231  Negative charged surface: 340.747  Volume: 512.25
  Hydrophobic surface: 721.13  Hydrophilic surface: 125.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.