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PUBCHEM-ZINC05382549

 MMsINC code: MMs03253058
Type: Neutral
Formula: C10H17NO2
SMILES:   O1CCCC1C(=O)N1CCCCC1
InChI:   InChI=1/C10H17NO2/c12-10(9-5-4-8-13-9)11-6-2-1-3-7-11/h9H,1-8H2/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.251 g/mol  logS: -1.10629  SlogP: 1.1779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131319  Sterimol/B1: 3.17233  Sterimol/B2: 3.19006  Sterimol/B3: 3.6767
  Sterimol/B4: 4.86315  Sterimol/L: 11.4307 
 
 Surface and Volume Properties
  Accessible surface: 383.612  Positive charged surface: 306.813  Negative charged surface: 76.7993  Volume: 187.875
  Hydrophobic surface: 335.048  Hydrophilic surface: 48.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.