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PUBCHEM-ZINC05835817

 MMsINC code: MMs03407940
Type: Neutral
Formula: C9H20O3
SMILES:   O(C(COCCC)C)CC(O)C
InChI:   InChI=1/C9H20O3/c1-4-5-11-7-9(3)12-6-8(2)10/h8-10H,4-7H2,1-3H3/t8-,9+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.4839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.256 g/mol  logS: -0.85668  SlogP: 1.1989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801689  Sterimol/B1: 2.76188  Sterimol/B2: 2.80858  Sterimol/B3: 3.56269
  Sterimol/B4: 5.70108  Sterimol/L: 13.9193 
 
 Surface and Volume Properties
  Accessible surface: 444.444  Positive charged surface: 349.752  Negative charged surface: 94.6918  Volume: 196.5
  Hydrophobic surface: 329.796  Hydrophilic surface: 114.648
 
 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.