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PUBCHEM-ZINC06031940

 MMsINC code: MMs03504609
Type: Neutral
Formula: C19H24O2
SMILES:   OC(=O)\C=C\1/CCc2c(ccc(c2)C2CCCCC2)C/1C
InChI:   InChI=1/C19H24O2/c1-13-15(12-19(20)21)7-8-17-11-16(9-10-18(13)17)14-5-3-2-4-6-14/h9-14H,2-8H2,1H3,(H,20,21)/b15-12+/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.399 g/mol  logS: -6.4005  SlogP: 4.79497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771733  Sterimol/B1: 2.30544  Sterimol/B2: 2.79152  Sterimol/B3: 4.34927
  Sterimol/B4: 6.0511  Sterimol/L: 17.039 
 
 Surface and Volume Properties
  Accessible surface: 537.255  Positive charged surface: 377.334  Negative charged surface: 159.921  Volume: 298.25
  Hydrophobic surface: 422.696  Hydrophilic surface: 114.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03504610
PUBCHEM-ZINC06031940