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NANOSIN-ZINC00191086

 MMsINC code: MMs02190484
Type: Ionized
Formula: C12H10NO3-
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)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.216 g/mol  logS: -2.62863  SlogP: 0.92074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185511  Sterimol/B1: 1.969  Sterimol/B2: 2.38028  Sterimol/B3: 2.38178
  Sterimol/B4: 7.39911  Sterimol/L: 12.5886 
 
 Surface and Volume Properties
  Accessible surface: 404.125  Positive charged surface: 213.682  Negative charged surface: 185.576  Volume: 199.375
  Hydrophobic surface: 266.137  Hydrophilic surface: 137.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs02190483
NANOSIN-ZINC00191086