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NCID-ZINC01664873

 MMsINC code: MMs02301061
Type: Ionized
Formula: C8H12NO2-
SMILES:   O=C([O-])C(N)(C1CC1)C1CC1
InChI:   InChI=1/C8H13NO2/c9-8(7(10)11,5-1-2-5)6-3-4-6/h5-6H,1-4,9H2,(H,10,11)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.189 g/mol  logS: -0.79561  SlogP: -0.7462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.288506  Sterimol/B1: 3.36156  Sterimol/B2: 3.6511  Sterimol/B3: 3.75092
  Sterimol/B4: 4.80044  Sterimol/L: 9.90239 
 
 Surface and Volume Properties
  Accessible surface: 337.353  Positive charged surface: 201.081  Negative charged surface: 136.272  Volume: 155.625
  Hydrophobic surface: 167.636  Hydrophilic surface: 169.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02301060
NCID-ZINC01664873