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NCID-ZINC01585601

 MMsINC code: MMs02241939
Type: Neutral
Formula: C6H9NO3
SMILES:   OC1C2CC(NC2=O)C1O
InChI:   InChI=1/C6H9NO3/c8-4-2-1-3(5(4)9)7-6(2)10/h2-5,8-9H,1H2,(H,7,10)/t2-,3+,4+,5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.4485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.142 g/mol  logS: 0.38604  SlogP: -1.7735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.423639  Sterimol/B1: 2.11309  Sterimol/B2: 3.61032  Sterimol/B3: 3.68986
  Sterimol/B4: 4.41319  Sterimol/L: 8.27061 
 
 Surface and Volume Properties
  Accessible surface: 297.698  Positive charged surface: 207.963  Negative charged surface: 89.735  Volume: 124.875
  Hydrophobic surface: 127.367  Hydrophilic surface: 170.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.