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ENAMINE-ZINC03247914

 MMsINC code: MMs01328934
Type: Neutral
Formula: C31H28N2O5
SMILES:   O=C1N(CCc2ccccc2)C(=O)c2c1cc(cc2)C(OCC(=O)\C=C/1\N(c2c(cccc2
)C\1(C)C)C)=O
InChI:   InChI=1/C31H28N2O5/c1-31(2)25-11-7-8-12-26(25)32(3)27(31)18-22(34)19-38-30(37)21-13-14-23-24(17-21)29(36)33(28(23)35)16-15-20-9-5-4-6-10-20/h4-14,17-18H,15-16,19H2,1-3H3/b27-18+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.574 g/mol  logS: -7.35771  SlogP: 4.56267  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0101259  Sterimol/B1: 2.31856  Sterimol/B2: 3.45029  Sterimol/B3: 4.85041
  Sterimol/B4: 5.85614  Sterimol/L: 27.4953 
 
 Surface and Volume Properties
  Accessible surface: 845.807  Positive charged surface: 510.412  Negative charged surface: 335.395  Volume: 487.125
  Hydrophobic surface: 693.052  Hydrophilic surface: 152.755
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.