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KEYORGANICS-ZINC03883325

 MMsINC code: MMs02113990
Type: Ionized
Formula: C12H12NO3-
SMILES:   o1c2c(nc1CCCC)cc(cc2)C(=O)[O-]
InChI:   InChI=1/C12H13NO3/c1-2-3-4-11-13-9-7-8(12(14)15)5-6-10(9)16-11/h5-7H,2-4H2,1H3,(H,14,15)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.0056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.232 g/mol  logS: -3.46924  SlogP: 1.53387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528263  Sterimol/B1: 2.10085  Sterimol/B2: 3.85531  Sterimol/B3: 4.27708
  Sterimol/B4: 4.34087  Sterimol/L: 15.6679 
 
 Surface and Volume Properties
  Accessible surface: 443.838  Positive charged surface: 264.519  Negative charged surface: 179.319  Volume: 207.5
  Hydrophobic surface: 290.696  Hydrophilic surface: 153.142
 
 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:


MMs02113989
KEYORGANICS-ZINC03883325