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KEYORGANICS-ZINC04001910

 MMsINC code: MMs02114626
Type: Neutral
Formula: C8H15NO2
SMILES:   O1N2C(CC1CO)CCCC2
InChI:   InChI=1/C8H15NO2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h7-8,10H,1-6H2/t7-,8+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.5614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.213 g/mol  logS: -0.40827  SlogP: 0.5371  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.104159  Sterimol/B1: 2.57189  Sterimol/B2: 3.2904  Sterimol/B3: 3.48053
  Sterimol/B4: 4.53157  Sterimol/L: 11.2869 
 
 Surface and Volume Properties
  Accessible surface: 354.717  Positive charged surface: 291.142  Negative charged surface: 63.5751  Volume: 161.5
  Hydrophobic surface: 294.736  Hydrophilic surface: 59.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.