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PUBCHEM-ZINC03130537

 MMsINC code: MMs02998530
Type: Ionized
Formula: C9H11NO2
SMILES:   O=C([O-])C[n+]1c(cccc1C)C
InChI:   InChI=1/C9H11NO2/c1-7-4-3-5-8(2)10(7)6-9(11)12/h3-5H,6H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.0271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.192 g/mol  logS: -0.87943  SlogP: -0.39276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139185  Sterimol/B1: 2.52082  Sterimol/B2: 3.87075  Sterimol/B3: 5.0486
  Sterimol/B4: 5.5561  Sterimol/L: 9.57799 
 
 Surface and Volume Properties
  Accessible surface: 347.125  Positive charged surface: 191.63  Negative charged surface: 155.495  Volume: 165.875
  Hydrophobic surface: 254.861  Hydrophilic surface: 92.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 1
  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:


MMs02998529
PUBCHEM-ZINC03130537