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KEYORGANICS-ZINC01390752

 MMsINC code: MMs02099516
Type: Ionized
Formula: C11H10NO3-
SMILES:   o1c2c(nc1CC)cc(cc2)CC(=O)[O-]
InChI:   InChI=1/C11H11NO3/c1-2-10-12-8-5-7(6-11(13)14)3-4-9(8)15-10/h3-5H,2,6H2,1H3,(H,13,14)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.9676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.205 g/mol  logS: -2.50027  SlogP: 0.68254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547912  Sterimol/B1: 2.19799  Sterimol/B2: 3.42119  Sterimol/B3: 3.58342
  Sterimol/B4: 4.58207  Sterimol/L: 13.7459 
 
 Surface and Volume Properties
  Accessible surface: 410.8  Positive charged surface: 237.59  Negative charged surface: 173.21  Volume: 187.25
  Hydrophobic surface: 259.101  Hydrophilic surface: 151.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02099515
KEYORGANICS-ZINC01390752