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NCID-ZINC01557761

 MMsINC code: MMs02220869
Type: Neutral
Formula: C8H15NO2
SMILES:   OC(=O)C1CCC(NC)CC1
InChI:   InChI=1/C8H15NO2/c1-9-7-4-2-6(3-5-7)8(10)11/h6-7,9H,2-5H2,1H3,(H,10,11)/t6-,7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.18826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.213 g/mol  logS: -0.06572  SlogP: 0.8492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102255  Sterimol/B1: 2.51129  Sterimol/B2: 3.01187  Sterimol/B3: 3.39836
  Sterimol/B4: 4.32388  Sterimol/L: 12.0776 
 
 Surface and Volume Properties
  Accessible surface: 352.466  Positive charged surface: 279.209  Negative charged surface: 73.2577  Volume: 161.375
  Hydrophobic surface: 240.051  Hydrophilic surface: 112.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.