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PUBCHEM-ZINC06777813

 MMsINC code: MMs03858189
Type: Neutral
Formula: C10H22O3
SMILES:   O(CC(CC)CC)CCOCCO
InChI:   InChI=1/C10H22O3/c1-3-10(4-2)9-13-8-7-12-6-5-11/h10-11H,3-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.2487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.283 g/mol  logS: -1.43447  SlogP: 1.4481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160589  Sterimol/B1: 2.50044  Sterimol/B2: 3.34309  Sterimol/B3: 4.63309
  Sterimol/B4: 6.44606  Sterimol/L: 12.7743 
 
 Surface and Volume Properties
  Accessible surface: 480.831  Positive charged surface: 399.508  Negative charged surface: 81.3231  Volume: 213.625
  Hydrophobic surface: 378.004  Hydrophilic surface: 102.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.