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PUBCHEM-ZINC04203194

 MMsINC code: MMs03099493
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)=16.213 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: 0.16092  Sterimol/B1: 2.87292  Sterimol/B2: 3.15248  Sterimol/B3: 3.29973
  Sterimol/B4: 4.3242  Sterimol/L: 9.9757 
 
 Surface and Volume Properties
  Accessible surface: 309.549  Positive charged surface: 226.68  Negative charged surface: 82.8697  Volume: 128
  Hydrophobic surface: 165.855  Hydrophilic surface: 143.694
 
 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.