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PUBCHEM-ZINC06007645

 MMsINC code: MMs03485928
Type: Neutral
Formula: C7H13NO2
SMILES:   OC(=O)C1NCCCC1C
InChI:   InChI=1/C7H13NO2/c1-5-3-2-4-8-6(5)7(9)10/h5-6,8H,2-4H2,1H3,(H,9,10)/t5-,6+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.2943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.186 g/mol  logS: -0.30924  SlogP: 0.4591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.302556  Sterimol/B1: 2.24219  Sterimol/B2: 2.51209  Sterimol/B3: 4.21653
  Sterimol/B4: 4.95468  Sterimol/L: 9.93841 
 
 Surface and Volume Properties
  Accessible surface: 315.993  Positive charged surface: 229.865  Negative charged surface: 86.1278  Volume: 143
  Hydrophobic surface: 194.706  Hydrophilic surface: 121.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules: no related molecules available.