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PUBCHEM-ZINC02009386

 MMsINC code: MMs02848259
Type: Neutral
Formula: C10H22O3
SMILES:   O(CC(O)C)CCCOCCCC
InChI:   InChI=1/C10H22O3/c1-3-4-6-12-7-5-8-13-9-10(2)11/h10-11H,3-9H2,1-2H3/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.6018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.283 g/mol  logS: -1.24646  SlogP: 1.5906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258162  Sterimol/B1: 2.67479  Sterimol/B2: 2.93722  Sterimol/B3: 2.98001
  Sterimol/B4: 3.43572  Sterimol/L: 18.1709 
 
 Surface and Volume Properties
  Accessible surface: 487.573  Positive charged surface: 396.919  Negative charged surface: 90.6548  Volume: 214.875
  Hydrophobic surface: 385.351  Hydrophilic surface: 102.222
 
 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.