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PUBCHEM-ZINC05413453

 MMsINC code: MMs03261334
Type: Neutral
Formula: C8H15NO2
SMILES:   OC(=O)C1NCCCCCC1
InChI:   InChI=1/C8H15NO2/c10-8(11)7-5-3-1-2-4-6-9-7/h7,9H,1-6H2,(H,10,11)/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.213 g/mol  logS: -0.82446  SlogP: 0.9933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211971  Sterimol/B1: 2.18485  Sterimol/B2: 2.92163  Sterimol/B3: 3.96364
  Sterimol/B4: 5.22224  Sterimol/L: 10.2607 
 
 Surface and Volume Properties
  Accessible surface: 333.915  Positive charged surface: 239.294  Negative charged surface: 94.6211  Volume: 157.5
  Hydrophobic surface: 221.27  Hydrophilic surface: 112.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.