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ACROSORGANICS-ZINC00116197

 MMsINC code: MMs00004068
Type: Neutral
Formula: C7H13NO2
SMILES:   OC(=O)C1(N)CCCCC1
InChI:   InChI=1/C7H13NO2/c8-7(6(9)10)4-2-1-3-5-7/h1-5,8H2,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.0356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.186 g/mol  logS: -0.74888  SlogP: 0.7326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.290703  Sterimol/B1: 2.98163  Sterimol/B2: 3.6057  Sterimol/B3: 3.80483
  Sterimol/B4: 3.8117  Sterimol/L: 9.98217 
 
 Surface and Volume Properties
  Accessible surface: 318.285  Positive charged surface: 233.656  Negative charged surface: 84.6297  Volume: 142.625
  Hydrophobic surface: 191.795  Hydrophilic surface: 126.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.