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ACROSORGANICS-ZINC04202489

 MMsINC code: MMs00016683
Type: Neutral
Formula: C8H15NO2
SMILES:   OC(=O)C1CCCCCC1N
InChI:   InChI=1/C8H15NO2/c9-7-5-3-1-2-4-6(7)8(10)11/h6-7H,1-5,9H2,(H,10,11)/t6-,7+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.213 g/mol  logS: -0.81881  SlogP: 0.9786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.325383  Sterimol/B1: 3.19931  Sterimol/B2: 3.35483  Sterimol/B3: 3.53973
  Sterimol/B4: 4.38075  Sterimol/L: 9.96411 
 
 Surface and Volume Properties
  Accessible surface: 335.446  Positive charged surface: 250.327  Negative charged surface: 85.1183  Volume: 157.625
  Hydrophobic surface: 206.271  Hydrophilic surface: 129.175
 
 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.