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NCID-ZINC04896074

 MMsINC code: MMs02413203
Type: Neutral
Formula: C16H22O3
SMILES:   OC1C(\C=C(/C)\C2(CC2)C(=O)C)C(=CC1(C)C)C=O
InChI:   InChI=1/C16H22O3/c1-10(16(5-6-16)11(2)18)7-13-12(9-17)8-15(3,4)14(13)19/h7-9,13-14,19H,5-6H2,1-4H3/b10-7-/t13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=103.752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.349 g/mol  logS: -1.48509  SlogP: 2.4441  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.289517  Sterimol/B1: 2.4531  Sterimol/B2: 4.62788  Sterimol/B3: 5.32292
  Sterimol/B4: 6.05167  Sterimol/L: 11.8944 
 
 Surface and Volume Properties
  Accessible surface: 469.566  Positive charged surface: 313.34  Negative charged surface: 156.226  Volume: 270.375
  Hydrophobic surface: 300.934  Hydrophilic surface: 168.632
 
 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.