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NCID-ZINC01684264

 MMsINC code: MMs02317726
Type: Neutral
Formula: C7H15NO
SMILES:   O=C(NC(CCC)C)C
InChI:   InChI=1/C7H15NO/c1-4-5-6(2)8-7(3)9/h6H,4-5H2,1-3H3,(H,8,9)/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.618881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.203 g/mol  logS: -1.14188  SlogP: 1.3111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116734  Sterimol/B1: 2.60019  Sterimol/B2: 2.66814  Sterimol/B3: 3.25585
  Sterimol/B4: 5.57842  Sterimol/L: 10.9368 
 
 Surface and Volume Properties
  Accessible surface: 351.041  Positive charged surface: 246.505  Negative charged surface: 104.536  Volume: 151.5
  Hydrophobic surface: 262.2  Hydrophilic surface: 88.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.