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PUBCHEM-ZINC05416862

 MMsINC code: MMs03262378
Type: Neutral
Formula: C10H19NO
SMILES:   O=C(NC1CCCCCC1)CC
InChI:   InChI=1/C10H19NO/c1-2-10(12)11-9-7-5-3-4-6-8-9/h9H,2-8H2,1H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.3805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.268 g/mol  logS: -1.9586  SlogP: 2.2354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833784  Sterimol/B1: 2.81352  Sterimol/B2: 3.27428  Sterimol/B3: 3.66576
  Sterimol/B4: 4.2696  Sterimol/L: 12.9207 
 
 Surface and Volume Properties
  Accessible surface: 398.48  Positive charged surface: 304.523  Negative charged surface: 93.957  Volume: 189.5
  Hydrophobic surface: 336.503  Hydrophilic surface: 61.977
 
 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.