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PUBCHEM-ZINC05378203

 MMsINC code: MMs03251208
Type: Neutral
Formula: C9H17NO
SMILES:   O=C(NC1CCCCCC1)C
InChI:   InChI=1/C9H17NO/c1-8(11)10-9-6-4-2-3-5-7-9/h9H,2-7H2,1H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.28 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.241 g/mol  logS: -1.75683  SlogP: 1.8453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126857  Sterimol/B1: 2.88741  Sterimol/B2: 3.4153  Sterimol/B3: 3.92038
  Sterimol/B4: 3.95054  Sterimol/L: 11.4373 
 
 Surface and Volume Properties
  Accessible surface: 362.078  Positive charged surface: 268.024  Negative charged surface: 94.0548  Volume: 171.5
  Hydrophobic surface: 314.5  Hydrophilic surface: 47.578
 
 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.