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NANOSIN-ZINC00191086

 MMsINC code: MMs02190483
Type: Neutral
Formula: C12H11NO3
SMILES:   Oc1c2nc(ccc2c(cc1C)C)C(O)=O
InChI:   InChI=1/C12H11NO3/c1-6-5-7(2)11(14)10-8(6)3-4-9(13-10)12(15)16/h3-5,14H,1-2H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.224 g/mol  logS: -2.36818  SlogP: 2.25544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197706  Sterimol/B1: 2.01187  Sterimol/B2: 2.38131  Sterimol/B3: 2.50197
  Sterimol/B4: 7.33164  Sterimol/L: 12.184 
 
 Surface and Volume Properties
  Accessible surface: 416.485  Positive charged surface: 245.019  Negative charged surface: 166.155  Volume: 200.625
  Hydrophobic surface: 252.1  Hydrophilic surface: 164.385
 
 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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Ions/Tautomers related molecules


MMs02190484
NANOSIN-ZINC00191086