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PUBCHEM-ZINC05765150

 MMsINC code: MMs03378693
Type: Neutral
Formula: C19H24O3
SMILES:   Oc1cc(C)c(\C=C\C(=C/C=C\C(CC(O)=O)C)\C)c(c1)C
InChI:   InChI=1/C19H24O3/c1-13(6-5-7-14(2)10-19(21)22)8-9-18-15(3)11-17(20)12-16(18)4/h5-9,11-12,14,20H,10H2,1-4H3,(H,21,22)/b7-5-,9-8+,13-6+/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.398 g/mol  logS: -5.94779  SlogP: 4.63554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799836  Sterimol/B1: 2.37811  Sterimol/B2: 3.6885  Sterimol/B3: 5.19109
  Sterimol/B4: 6.57613  Sterimol/L: 15.9899 
 
 Surface and Volume Properties
  Accessible surface: 600.604  Positive charged surface: 369.788  Negative charged surface: 230.816  Volume: 315.75
  Hydrophobic surface: 430.051  Hydrophilic surface: 170.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03378694
PUBCHEM-ZINC05765150