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PUBCHEM-ZINC01456875

 MMsINC code: MMs02807886
Type: Neutral
Formula: C9H17NO
SMILES:   O=C(NC(C)C)C1CCCC1
InChI:   InChI=1/C9H17NO/c1-7(2)10-9(11)8-5-3-4-6-8/h7-8H,3-6H2,1-2H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.8175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.241 g/mol  logS: -1.75683  SlogP: 1.7012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798296  Sterimol/B1: 2.28154  Sterimol/B2: 2.59159  Sterimol/B3: 3.32553
  Sterimol/B4: 4.78086  Sterimol/L: 11.6732 
 
 Surface and Volume Properties
  Accessible surface: 380.53  Positive charged surface: 286.676  Negative charged surface: 93.8538  Volume: 175.125
  Hydrophobic surface: 306.957  Hydrophilic surface: 73.573
 
 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.