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PUBCHEM-ZINC02504529

 MMsINC code: MMs02890063
Type: Neutral
Formula: C10H22O2
SMILES:   O(C(OCC)CCCCC)CC
InChI:   InChI=1/C10H22O2/c1-4-7-8-9-10(11-5-2)12-6-3/h10H,4-9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.284 g/mol  logS: -2.48561  SlogP: 2.9658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527325  Sterimol/B1: 2.75563  Sterimol/B2: 3.03828  Sterimol/B3: 4.28664
  Sterimol/B4: 5.33884  Sterimol/L: 14.3733 
 
 Surface and Volume Properties
  Accessible surface: 460.831  Positive charged surface: 362.515  Negative charged surface: 98.3158  Volume: 206.5
  Hydrophobic surface: 377.773  Hydrophilic surface: 83.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.