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ENAMINE-ZINC03885079

 MMsINC code: MMs01526987
Type: Tautomer
Formula: C20H15NO3
SMILES:   Oc1ccc(cc1)\C=C/1\CCc2c\1nc1c(cccc1)c2C(O)=O
InChI:   InChI=1/C20H15NO3/c22-14-8-5-12(6-9-14)11-13-7-10-16-18(20(23)24)15-3-1-2-4-17(15)21-19(13)16/h1-6,8-9,11,22H,7,10H2,(H,23,24)/b13-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.344 g/mol  logS: -4.05645  SlogP: 4.12537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124707  Sterimol/B1: 2.86384  Sterimol/B2: 2.87878  Sterimol/B3: 3.63536
  Sterimol/B4: 6.55025  Sterimol/L: 16.9884 
 
 Surface and Volume Properties
  Accessible surface: 555.546  Positive charged surface: 304.004  Negative charged surface: 246.006  Volume: 299.75
  Hydrophobic surface: 397.935  Hydrophilic surface: 157.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Parent related molecule:


MMs01526986
ENAMINE-ZINC03885079