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PUBCHEM-ZINC06437112

 MMsINC code: MMs03727513
Type: Neutral
Formula: C19H24O3
SMILES:   O(C)c1cc2c(cc(cc2)CCCCC(CC(O)=O)C)cc1
InChI:   InChI=1/C19H24O3/c1-14(11-19(20)21)5-3-4-6-15-7-8-17-13-18(22-2)10-9-16(17)12-15/h7-10,12-14H,3-6,11H2,1-2H3,(H,20,21)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.398 g/mol  logS: -5.80203  SlogP: 4.67197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040651  Sterimol/B1: 2.53911  Sterimol/B2: 2.58337  Sterimol/B3: 4.4983
  Sterimol/B4: 5.76013  Sterimol/L: 20.9896 
 
 Surface and Volume Properties
  Accessible surface: 599.916  Positive charged surface: 404.328  Negative charged surface: 185.231  Volume: 310.375
  Hydrophobic surface: 479.506  Hydrophilic surface: 120.41
 
 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


MMs03727514
PUBCHEM-ZINC06437112