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OTAVA-ZINC02888466

 MMsINC code: MMs02581010
Type: Neutral
Formula: C28H21NO7
SMILES:   O1C=C(Oc2cc(ccc2)C)C(=O)c2c1cc(OC(=O)c1cc3c(cc1)C(=O)N(C(C)C
)C3=O)cc2
InChI:   InChI=1/C28H21NO7/c1-15(2)29-26(31)20-9-7-17(12-22(20)27(29)32)28(33)36-19-8-10-21-23(13-19)34-14-24(25(21)30)35-18-6-4-5-16(3)11-18/h4-15H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.476 g/mol  logS: -8.09278  SlogP: 4.71412  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0358676  Sterimol/B1: 2.1661  Sterimol/B2: 2.68448  Sterimol/B3: 6.43612
  Sterimol/B4: 7.40453  Sterimol/L: 23.6602 
 
 Surface and Volume Properties
  Accessible surface: 783.628  Positive charged surface: 431.774  Negative charged surface: 351.854  Volume: 437.25
  Hydrophobic surface: 603.55  Hydrophilic surface: 180.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.