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ACROSORGANICS-ZINC01081409

 MMsINC code: MMs00008575
Type: Neutral
Formula: C7H13NO2
SMILES:   OC1CCCCC1C(=O)N
InChI:   InChI=1/C7H13NO2/c8-7(10)5-3-1-2-4-6(5)9/h5-6,9H,1-4H2,(H2,8,10)/t5-,6+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.7663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.186 g/mol  logS: -0.69241  SlogP: 0.0228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192541  Sterimol/B1: 2.33155  Sterimol/B2: 2.93687  Sterimol/B3: 3.21639
  Sterimol/B4: 5.23403  Sterimol/L: 9.90048 
 
 Surface and Volume Properties
  Accessible surface: 318.339  Positive charged surface: 242.16  Negative charged surface: 76.1782  Volume: 142
  Hydrophobic surface: 186.193  Hydrophilic surface: 132.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.