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SIAL-ZINC03136932

 MMsINC code: MMs03915422
Type: Neutral
Formula: C19H18O2
SMILES:   OC(=O)\C=C\C1Cc2ccc(CCc3ccc1cc3)cc2
InChI:   InChI=1/C19H18O2/c20-19(21)12-11-18-13-16-5-3-14(4-6-16)1-2-15-7-9-17(18)10-8-15/h3-12,18H,1-2,13H2,(H,20,21)/b12-11+/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=245.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.351 g/mol  logS: -5.0982  SlogP: 3.75221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149737  Sterimol/B1: 2.28441  Sterimol/B2: 3.48216  Sterimol/B3: 4.97981
  Sterimol/B4: 5.3831  Sterimol/L: 14.563 
 
 Surface and Volume Properties
  Accessible surface: 470.8  Positive charged surface: 286.939  Negative charged surface: 183.86  Volume: 270.625
  Hydrophobic surface: 364.806  Hydrophilic surface: 105.994
 
 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


MMs03915423
SIAL-ZINC03136932