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NCID-ZINC04802910

 MMsINC code: MMs02407762
Type: Neutral
Formula: C19H24O3
SMILES:   Oc1cc(CCC2C3CCC(=O)C3(CCC2=O)C)c(cc1)C
InChI:   InChI=1/C19H24O3/c1-12-3-5-14(20)11-13(12)4-6-15-16-7-8-18(22)19(16,2)10-9-17(15)21/h3,5,11,15-16,20H,4,6-10H2,1-2H3/t15-,16+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.398 g/mol  logS: -2.96592  SlogP: 3.59769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164335  Sterimol/B1: 2.12046  Sterimol/B2: 3.45112  Sterimol/B3: 4.78919
  Sterimol/B4: 6.67707  Sterimol/L: 14.2806 
 
 Surface and Volume Properties
  Accessible surface: 528.853  Positive charged surface: 324.89  Negative charged surface: 203.964  Volume: 303.5
  Hydrophobic surface: 394.109  Hydrophilic surface: 134.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.