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PUBCHEM-ZINC04532780

 MMsINC code: MMs03130391
Type: Neutral
Formula: C10H18O2
SMILES:   O1C(C)(C)C1CCC(O)(C=C)C
InChI:   InChI=1/C10H18O2/c1-5-10(4,11)7-6-8-9(2,3)12-8/h5,8,11H,1,6-7H2,2-4H3/t8-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=35.4025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.252 g/mol  logS: -1.56088  SlogP: 1.881  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.105733  Sterimol/B1: 2.42014  Sterimol/B2: 2.60102  Sterimol/B3: 3.97292
  Sterimol/B4: 4.42592  Sterimol/L: 13.0845 
 
 Surface and Volume Properties
  Accessible surface: 404.595  Positive charged surface: 255.199  Negative charged surface: 149.396  Volume: 192.375
  Hydrophobic surface: 293.2  Hydrophilic surface: 111.395
 
 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.