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NCID-ZINC03916310

 MMsINC code: MMs02381891
Type: Neutral
Formula: C15H18O3
SMILES:   OC1(C)C2(CC2)C(=C2C(=CC(C)=C2CO)C1=O)C
InChI:   InChI=1/C15H18O3/c1-8-6-10-12(11(8)7-16)9(2)15(4-5-15)14(3,18)13(10)17/h6,16,18H,4-5,7H2,1-3H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=112.492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.306 g/mol  logS: -2.53215  SlogP: 1.6656  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0900968  Sterimol/B1: 3.2576  Sterimol/B2: 3.26918  Sterimol/B3: 3.86472
  Sterimol/B4: 6.03079  Sterimol/L: 11.8921 
 
 Surface and Volume Properties
  Accessible surface: 445.769  Positive charged surface: 281.834  Negative charged surface: 159.132  Volume: 244.125
  Hydrophobic surface: 280.923  Hydrophilic surface: 164.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.