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NCID-ZINC06041386

 MMsINC code: MMs02519596
Type: Neutral
Formula: C30H33N3O7
SMILES:   O(C)c1c(NC(=O)c2cc(NC(=O)\C=C\c3ccccc3)c(OC)c(OC)c2)cc(cc1OC
)C(=O)NCCC
InChI:   InChI=1/C30H33N3O7/c1-6-14-31-29(35)20-15-23(28(40-5)24(17-20)37-2)33-30(36)21-16-22(27(39-4)25(18-21)38-3)32-26(34)13-12-19-10-8-7-9-11-19/h7-13,15-18H,6,14H2,1-5H3,(H,31,35)(H,32,34)(H,33,36)/b13-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.28 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 547.608 g/mol  logS: -6.70731  SlogP: 4.765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041994  Sterimol/B1: 2.15802  Sterimol/B2: 2.55499  Sterimol/B3: 5.49951
  Sterimol/B4: 13.8932  Sterimol/L: 22.0492 
 
 Surface and Volume Properties
  Accessible surface: 936  Positive charged surface: 669.127  Negative charged surface: 266.873  Volume: 521.375
  Hydrophobic surface: 775.244  Hydrophilic surface: 160.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.