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PUBCHEM-ZINC04010429

 MMsINC code: MMs03087064
Type: Neutral
Formula: C27H19NO5
SMILES:   O1C2(C3C(C1c1ccccc1C)C(=O)N(C3=O)c1ccccc1)C(=O)c1c(cccc1)C2=
O
InChI:   InChI=1/C27H19NO5/c1-15-9-5-6-12-17(15)22-20-21(26(32)28(25(20)31)16-10-3-2-4-11-16)27(33-22)23(29)18-13-7-8-14-19(18)24(27)30/h2-14,20-22H,1H3/t20-,21+,22-/m1/s1

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Potential Energy
Epot(MMFF94)=154.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.451 g/mol  logS: -6.61639  SlogP: 3.78562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143754  Sterimol/B1: 2.49776  Sterimol/B2: 3.9526  Sterimol/B3: 5.3122
  Sterimol/B4: 9.99113  Sterimol/L: 15.4578 
 
 Surface and Volume Properties
  Accessible surface: 640.544  Positive charged surface: 331.63  Negative charged surface: 308.914  Volume: 394.125
  Hydrophobic surface: 545.065  Hydrophilic surface: 95.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.