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PUBCHEM-ZINC04202440

 MMsINC code: MMs03098799
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)=15.7375 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: 0.3077  Sterimol/B1: 2.26674  Sterimol/B2: 2.37861  Sterimol/B3: 4.07144
  Sterimol/B4: 5.42383  Sterimol/L: 9.3704 
 
 Surface and Volume Properties
  Accessible surface: 313.577  Positive charged surface: 241.213  Negative charged surface: 72.3635  Volume: 142.5
  Hydrophobic surface: 188.38  Hydrophilic surface: 125.197
 
 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.