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PUBCHEM-ZINC05452663

 MMsINC code: MMs03273318
Type: Neutral
Formula: C10H19NO2
SMILES:   O=C(C(N=O)CC(C)C)CC(C)C
InChI:   InChI=1/C10H19NO2/c1-7(2)5-9(11-13)10(12)6-8(3)4/h7-9H,5-6H2,1-4H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.9548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.267 g/mol  logS: -3.1483  SlogP: 2.7827  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.106365  Sterimol/B1: 2.5601  Sterimol/B2: 2.9485  Sterimol/B3: 4.1988
  Sterimol/B4: 5.86508  Sterimol/L: 12.6445 
 
 Surface and Volume Properties
  Accessible surface: 421.997  Positive charged surface: 264.415  Negative charged surface: 157.582  Volume: 202
  Hydrophobic surface: 319.313  Hydrophilic surface: 102.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.