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PUBCHEM-ZINC06037431

 MMsINC code: MMs03507475
Type: Neutral
Formula: C7H13NO
SMILES:   O=C1NCCC(CC1)C
InChI:   InChI=1/C7H13NO/c1-6-2-3-7(9)8-5-4-6/h6H,2-5H2,1H3,(H,8,9)/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.2725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.187 g/mol  logS: -0.9144  SlogP: 0.9226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221253  Sterimol/B1: 2.57485  Sterimol/B2: 3.17779  Sterimol/B3: 3.91136
  Sterimol/B4: 4.00725  Sterimol/L: 9.08502 
 
 Surface and Volume Properties
  Accessible surface: 305.384  Positive charged surface: 225.627  Negative charged surface: 79.7568  Volume: 134.5
  Hydrophobic surface: 212.551  Hydrophilic surface: 92.833
 
 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.