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NCID-ZINC00404769

 MMsINC code: MMs02216704
Type: Neutral
Formula: C7H16O3
SMILES:   O(C(C)(C)C)CC(O)CO
InChI:   InChI=1/C7H16O3/c1-7(2,3)10-5-6(9)4-8/h6,8-9H,4-5H2,1-3H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.202 g/mol  logS: -0.30973  SlogP: 0.1547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149993  Sterimol/B1: 2.00826  Sterimol/B2: 3.26001  Sterimol/B3: 3.60794
  Sterimol/B4: 4.91679  Sterimol/L: 11.7493 
 
 Surface and Volume Properties
  Accessible surface: 367.156  Positive charged surface: 266.402  Negative charged surface: 100.755  Volume: 158
  Hydrophobic surface: 208.885  Hydrophilic surface: 158.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.