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ASINEX-ZINC00064784

 MMsINC code: MMs00067853
Type: Neutral
Formula: C15H11NO3
SMILES:   o1c(ccc1C)-c1nc2c(cccc2)c(c1)C(O)=O
InChI:   InChI=1/C15H11NO3/c1-9-6-7-14(19-9)13-8-11(15(17)18)10-4-2-3-5-12(10)16-13/h2-8H,1H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.257 g/mol  logS: -4.21884  SlogP: 3.50142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00450817  Sterimol/B1: 2.11559  Sterimol/B2: 2.51406  Sterimol/B3: 5.28999
  Sterimol/B4: 5.38401  Sterimol/L: 14.6412 
 
 Surface and Volume Properties
  Accessible surface: 477.055  Positive charged surface: 260.213  Negative charged surface: 211.307  Volume: 237.125
  Hydrophobic surface: 360.981  Hydrophilic surface: 116.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs00067854
ASINEX-ZINC00064784