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PUBCHEM-ZINC02003236

 MMsINC code: MMs02844805
Type: Neutral
Formula: C9H20O2
SMILES:   O(C(CC(C)C)C)CC(O)C
InChI:   InChI=1/C9H20O2/c1-7(2)5-9(4)11-6-8(3)10/h7-10H,5-6H2,1-4H3/t8-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=29.7046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.257 g/mol  logS: -1.74448  SlogP: 1.8184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192005  Sterimol/B1: 2.5439  Sterimol/B2: 2.55143  Sterimol/B3: 4.32405
  Sterimol/B4: 6.10441  Sterimol/L: 11.0546 
 
 Surface and Volume Properties
  Accessible surface: 396.928  Positive charged surface: 297.27  Negative charged surface: 99.6587  Volume: 188.625
  Hydrophobic surface: 269.569  Hydrophilic surface: 127.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.