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PUBCHEM-ZINC04203192

 MMsINC code: MMs03099491
Type: Neutral
Formula: C6H11NO2
SMILES:   O=C1NC(CC1C)CO
InChI:   InChI=1/C6H11NO2/c1-4-2-5(3-8)7-6(4)9/h4-5,8H,2-3H2,1H3,(H,7,9)/t4-,5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.9022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.159 g/mol  logS: 0.00513  SlogP: -0.4967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146322  Sterimol/B1: 2.50261  Sterimol/B2: 2.83204  Sterimol/B3: 3.5904
  Sterimol/B4: 4.45898  Sterimol/L: 10.2169 
 
 Surface and Volume Properties
  Accessible surface: 312.734  Positive charged surface: 233.437  Negative charged surface: 79.2977  Volume: 128
  Hydrophobic surface: 171.91  Hydrophilic surface: 140.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.