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PUBCHEM-ZINC06293225

 MMsINC code: MMs03660723
Type: Ionized
Formula: C9H16NO2+
SMILES:   OC1CC2[NH2+]C(CC2CC1)C=O
InChI:   InChI=1/C9H15NO2/c11-5-7-3-6-1-2-8(12)4-9(6)10-7/h5-10,12H,1-4H2/p+1/t6-,7+,8+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.232 g/mol  logS: -0.34419  SlogP: -0.9494  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.187878  Sterimol/B1: 2.41173  Sterimol/B2: 3.12903  Sterimol/B3: 3.50715
  Sterimol/B4: 5.41294  Sterimol/L: 10.7507 
 
 Surface and Volume Properties
  Accessible surface: 359.293  Positive charged surface: 283.858  Negative charged surface: 75.4359  Volume: 171.625
  Hydrophobic surface: 228.758  Hydrophilic surface: 130.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03660722
PUBCHEM-ZINC06293225