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ACROSORGANICS-ZINC00281675

 MMsINC code: MMs00006622
Type: Neutral
Formula: C7H14O4
SMILES:   O1C(CO)C(OC1(C)C)CO
InChI:   InChI=1/C7H14O4/c1-7(2)10-5(3-8)6(4-9)11-7/h5-6,8-9H,3-4H2,1-2H3/t5-,6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.185 g/mol  logS: -0.32996  SlogP: -0.5089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264745  Sterimol/B1: 2.44863  Sterimol/B2: 4.47902  Sterimol/B3: 4.69913
  Sterimol/B4: 5.12522  Sterimol/L: 8.89823 
 
 Surface and Volume Properties
  Accessible surface: 362.478  Positive charged surface: 266.57  Negative charged surface: 95.9082  Volume: 157.375
  Hydrophobic surface: 199.812  Hydrophilic surface: 162.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.