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NCID-ZINC00517810

 MMsINC code: MMs02217320
Type: Neutral
Formula: C15H18O3
SMILES:   O1C2C(CCc3c2c(C)c(O)cc3C)C(C)C1=O
InChI:   InChI=1/C15H18O3/c1-7-6-12(16)9(3)13-10(7)4-5-11-8(2)15(17)18-14(11)13/h6,8,11,14,16H,4-5H2,1-3H3/t8-,11-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.306 g/mol  logS: -3.047  SlogP: 2.90091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0872455  Sterimol/B1: 2.1804  Sterimol/B2: 2.89395  Sterimol/B3: 3.80762
  Sterimol/B4: 7.37437  Sterimol/L: 12.4126 
 
 Surface and Volume Properties
  Accessible surface: 447.195  Positive charged surface: 288.264  Negative charged surface: 158.931  Volume: 241.875
  Hydrophobic surface: 328.577  Hydrophilic surface: 118.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.