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PUBCHEM-ZINC02004519

 MMsINC code: MMs02845239
Type: Neutral
Formula: C10H19NO
SMILES:   O=C1NCCCCCCCCC1
InChI:   InChI=1/C10H19NO/c12-10-8-6-4-2-1-3-5-7-9-11-10/h1-9H2,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.268 g/mol  logS: -2.46006  SlogP: 2.237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223925  Sterimol/B1: 2.29691  Sterimol/B2: 2.86481  Sterimol/B3: 3.37356
  Sterimol/B4: 6.66223  Sterimol/L: 10.0405 
 
 Surface and Volume Properties
  Accessible surface: 360.366  Positive charged surface: 289.268  Negative charged surface: 71.098  Volume: 186.25
  Hydrophobic surface: 318.011  Hydrophilic surface: 42.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.