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ACROSORGANICS-ZINC01531682

 MMsINC code: MMs00008986
Type: Ionized
Formula: C10H12NO2-
SMILES:   O=C([O-])c1ncc(cc1)CCCC
InChI:   InChI=1/C10H13NO2/c1-2-3-4-8-5-6-9(10(12)13)11-7-8/h5-7H,2-4H2,1H3,(H,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.211 g/mol  logS: -2.21564  SlogP: 0.78767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777536  Sterimol/B1: 2.12626  Sterimol/B2: 3.49285  Sterimol/B3: 3.7754
  Sterimol/B4: 4.09071  Sterimol/L: 13.8357 
 
 Surface and Volume Properties
  Accessible surface: 400.267  Positive charged surface: 248.09  Negative charged surface: 152.177  Volume: 180.5
  Hydrophobic surface: 272.063  Hydrophilic surface: 128.204
 
 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:


MMs00008985
ACROSORGANICS-ZINC01531682