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NCID-ZINC01602028

 MMsINC code: MMs02254905
Type: Neutral
Formula: C7H8O3
SMILES:   O1C2C(OC1=O)CC=CC2
InChI:   InChI=1/C7H8O3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-2,5-6H,3-4H2/t5-,6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.8659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.138 g/mol  logS: -0.64287  SlogP: 1.2404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148142  Sterimol/B1: 2.37204  Sterimol/B2: 2.8365  Sterimol/B3: 3.1056
  Sterimol/B4: 5.3653  Sterimol/L: 9.88675 
 
 Surface and Volume Properties
  Accessible surface: 298.146  Positive charged surface: 181.761  Negative charged surface: 116.385  Volume: 126
  Hydrophobic surface: 165.922  Hydrophilic surface: 132.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.