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PUBCHEM-ZINC02009387

 MMsINC code: MMs02848260
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.5875 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: 0.025818  Sterimol/B1: 2.67578  Sterimol/B2: 2.93791  Sterimol/B3: 2.98011
  Sterimol/B4: 3.43599  Sterimol/L: 18.1712 
 
 Surface and Volume Properties
  Accessible surface: 486.663  Positive charged surface: 395.684  Negative charged surface: 90.9793  Volume: 215.125
  Hydrophobic surface: 384.182  Hydrophilic surface: 102.481
 
 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.