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PUBCHEM-ZINC04202442

 MMsINC code: MMs03098801
Type: Neutral
Formula: C7H13NO2
SMILES:   OC(=O)C1CCNCC1C
InChI:   InChI=1/C7H13NO2/c1-5-4-8-3-2-6(5)7(9)10/h5-6,8H,2-4H2,1H3,(H,9,10)/t5-,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.65669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.186 g/mol  logS: 0.13605  SlogP: 0.3166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165333  Sterimol/B1: 2.40206  Sterimol/B2: 2.68427  Sterimol/B3: 3.09623
  Sterimol/B4: 6.06177  Sterimol/L: 9.39249 
 
 Surface and Volume Properties
  Accessible surface: 323.128  Positive charged surface: 251.598  Negative charged surface: 71.5309  Volume: 142.625
  Hydrophobic surface: 189.763  Hydrophilic surface: 133.365
 
 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.