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NCID-ZINC01674312

 MMsINC code: MMs02309934
Type: Neutral
Formula: C8H10O3
SMILES:   O1C(OCC1C)c1occc1
InChI:   InChI=1/C8H10O3/c1-6-5-10-8(11-6)7-3-2-4-9-7/h2-4,6,8H,5H2,1H3/t6-,8+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.13 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.165 g/mol  logS: -1.75207  SlogP: 1.809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714148  Sterimol/B1: 2.62918  Sterimol/B2: 3.03663  Sterimol/B3: 3.04792
  Sterimol/B4: 4.49964  Sterimol/L: 11.6846 
 
 Surface and Volume Properties
  Accessible surface: 348.908  Positive charged surface: 218.231  Negative charged surface: 130.677  Volume: 147.125
  Hydrophobic surface: 291.181  Hydrophilic surface: 57.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.