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PUBCHEM-ZINC04095719

 MMsINC code: MMs03089516
Type: Neutral
Formula: C13H20O3
SMILES:   OC1(\C=C\C(O)C)C(CC(=O)C=C1C)(C)C
InChI:   InChI=1/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=44.7002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.3 g/mol  logS: -1.50868  SlogP: 1.5998  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.160241  Sterimol/B1: 2.39739  Sterimol/B2: 3.39026  Sterimol/B3: 3.68636
  Sterimol/B4: 7.20424  Sterimol/L: 12.8481 
 
 Surface and Volume Properties
  Accessible surface: 427.938  Positive charged surface: 273.929  Negative charged surface: 154.01  Volume: 232
  Hydrophobic surface: 263.747  Hydrophilic surface: 164.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.