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PUBCHEM-ZINC02011312

 MMsINC code: MMs02849402
Type: Neutral
Formula: C10H22O3
SMILES:   O(C(COCCCC)C)CC(O)C
InChI:   InChI=1/C10H22O3/c1-4-5-6-12-8-10(3)13-7-9(2)11/h9-11H,4-8H2,1-3H3/t9-,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.283 g/mol  logS: -1.3719  SlogP: 1.589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751241  Sterimol/B1: 2.5162  Sterimol/B2: 2.83027  Sterimol/B3: 3.81109
  Sterimol/B4: 5.74117  Sterimol/L: 15.1976 
 
 Surface and Volume Properties
  Accessible surface: 476.122  Positive charged surface: 378.431  Negative charged surface: 97.6909  Volume: 214.75
  Hydrophobic surface: 362.446  Hydrophilic surface: 113.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.