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PHARMEK-ZINC00259658

 MMsINC code: MMs02617681
Type: Ionized
Formula: C13H14NO2-
SMILES:   O=C([O-])CCCc1c2c(n(c1)C)cccc2
InChI:   InChI=1/C13H15NO2/c1-14-9-10(5-4-8-13(15)16)11-6-2-3-7-12(11)14/h2-3,6-7,9H,4-5,8H2,1H3,(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.3113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.26 g/mol  logS: -1.9438  SlogP: 1.61007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707426  Sterimol/B1: 2.49334  Sterimol/B2: 3.45779  Sterimol/B3: 3.62497
  Sterimol/B4: 7.67035  Sterimol/L: 13.5532 
 
 Surface and Volume Properties
  Accessible surface: 448.983  Positive charged surface: 276.246  Negative charged surface: 168.266  Volume: 220.25
  Hydrophobic surface: 336.379  Hydrophilic surface: 112.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02617680
PHARMEK-ZINC00259658