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NCID-ZINC01674322

 MMsINC code: MMs02309942
Type: Neutral
Formula: C9H12O3
SMILES:   O1C(C)C(OC1c1occc1)C
InChI:   InChI=1/C9H12O3/c1-6-7(2)12-9(11-6)8-4-3-5-10-8/h3-7,9H,1-2H3/t6-,7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.192 g/mol  logS: -2.07928  SlogP: 2.1975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702776  Sterimol/B1: 2.29656  Sterimol/B2: 2.82991  Sterimol/B3: 3.25288
  Sterimol/B4: 5.70268  Sterimol/L: 11.5199 
 
 Surface and Volume Properties
  Accessible surface: 372.084  Positive charged surface: 223.315  Negative charged surface: 148.769  Volume: 165.375
  Hydrophobic surface: 293.976  Hydrophilic surface: 78.108
 
 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.