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NCID-ZINC01634015

 MMsINC code: MMs02278075
Type: Neutral
Formula: C8H10O4
SMILES:   O1C(OCC1CO)c1occc1
InChI:   InChI=1/C8H10O4/c9-4-6-5-11-8(12-6)7-2-1-3-10-7/h1-3,6,8-9H,4-5H2/t6-,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.164 g/mol  logS: -1.22232  SlogP: 0.7814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641556  Sterimol/B1: 2.89965  Sterimol/B2: 3.19686  Sterimol/B3: 3.61703
  Sterimol/B4: 3.64166  Sterimol/L: 11.7749 
 
 Surface and Volume Properties
  Accessible surface: 366.585  Positive charged surface: 236.757  Negative charged surface: 129.828  Volume: 155.875
  Hydrophobic surface: 280.444  Hydrophilic surface: 86.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.