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PUBCHEM-ZINC06014670

 MMsINC code: MMs03488879
Type: Neutral
Formula: C10H19NO
SMILES:   O=C(\C(=C/C)\C)CCNC(C)C
InChI:   InChI=1/C10H19NO/c1-5-9(4)10(12)6-7-11-8(2)3/h5,8,11H,6-7H2,1-4H3/b9-5-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.3413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.268 g/mol  logS: -1.06875  SlogP: 1.9098  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.062502  Sterimol/B1: 1.97881  Sterimol/B2: 2.81933  Sterimol/B3: 3.64561
  Sterimol/B4: 5.67147  Sterimol/L: 13.2996 
 
 Surface and Volume Properties
  Accessible surface: 426.771  Positive charged surface: 305.131  Negative charged surface: 121.64  Volume: 198.125
  Hydrophobic surface: 333.854  Hydrophilic surface: 92.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03488880
PUBCHEM-ZINC06014670