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ENAMINE-ZINC00089217

 MMsINC code: MMs01223623
Type: Neutral
Formula: C19H20O3
SMILES:   o1c(ccc1\C=C/1\CC(C\C(=C\c2oc(cc2)C)\C\1=O)C)C
InChI:   InChI=1/C19H20O3/c1-12-8-15(10-17-6-4-13(2)21-17)19(20)16(9-12)11-18-7-5-14(3)22-18/h4-7,10-12H,8-9H2,1-3H3/b15-10-,16-11+/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=75.4575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.366 g/mol  logS: -5.56155  SlogP: 4.95544  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.05123  Sterimol/B1: 2.51059  Sterimol/B2: 2.92157  Sterimol/B3: 4.5318
  Sterimol/B4: 8.0987  Sterimol/L: 15.785 
 
 Surface and Volume Properties
  Accessible surface: 566.092  Positive charged surface: 355.445  Negative charged surface: 210.648  Volume: 301.625
  Hydrophobic surface: 526.788  Hydrophilic surface: 39.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01223624
ENAMINE-ZINC00089217