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PUBCHEM-ZINC05591351

 MMsINC code: MMs03315908
Type: Neutral
Formula: C10H19NO
SMILES:   O=C(N1CCCC1)C(CCC)C
InChI:   InChI=1/C10H19NO/c1-3-6-9(2)10(12)11-7-4-5-8-11/h9H,3-8H2,1-2H3/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.3031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.268 g/mol  logS: -1.65084  SlogP: 2.045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105057  Sterimol/B1: 2.73081  Sterimol/B2: 3.13361  Sterimol/B3: 4.12415
  Sterimol/B4: 4.18812  Sterimol/L: 13.1232 
 
 Surface and Volume Properties
  Accessible surface: 403.446  Positive charged surface: 312.495  Negative charged surface: 90.9507  Volume: 193.75
  Hydrophobic surface: 335.247  Hydrophilic surface: 68.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.