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NCID-ZINC01641471

 MMsINC code: MMs02283472
Type: Neutral
Formula: C7H16O3
SMILES:   O(C(C)C)CC(O)COC
InChI:   InChI=1/C7H16O3/c1-6(2)10-5-7(8)4-9-3/h6-8H,4-5H2,1-3H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.202 g/mol  logS: -0.3277  SlogP: 0.4187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547733  Sterimol/B1: 2.60885  Sterimol/B2: 2.91933  Sterimol/B3: 2.92053
  Sterimol/B4: 4.60789  Sterimol/L: 13.0688 
 
 Surface and Volume Properties
  Accessible surface: 383.62  Positive charged surface: 307.857  Negative charged surface: 75.7626  Volume: 161
  Hydrophobic surface: 282.386  Hydrophilic surface: 101.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.