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NCID-ZINC05812255

 MMsINC code: MMs02501423
Type: Neutral
Formula: C7H12O4
SMILES:   O1C(CO)C(O)C=CC1OC
InChI:   InChI=1/C7H12O4/c1-10-7-3-2-5(9)6(4-8)11-7/h2-3,5-9H,4H2,1H3/t5-,6+,7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.169 g/mol  logS: -0.00613  SlogP: -0.7329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134855  Sterimol/B1: 2.41307  Sterimol/B2: 3.29532  Sterimol/B3: 4.63821
  Sterimol/B4: 4.98238  Sterimol/L: 9.68466 
 
 Surface and Volume Properties
  Accessible surface: 343.798  Positive charged surface: 272.425  Negative charged surface: 71.3727  Volume: 150.75
  Hydrophobic surface: 205.771  Hydrophilic surface: 138.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.