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ASINEX-ZINC00064239

 MMsINC code: MMs00067709
Type: Neutral
Formula: C18H17NO3
SMILES:   O1c2cc(ccc2OC1)\C=C\C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C18H17NO3/c1-13(15-5-3-2-4-6-15)19-18(20)10-8-14-7-9-16-17(11-14)22-12-21-16/h2-11,13H,12H2,1H3,(H,19,20)/b10-8+/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.338 g/mol  logS: -4.08704  SlogP: 3.4014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358419  Sterimol/B1: 2.21851  Sterimol/B2: 2.31826  Sterimol/B3: 4.88995
  Sterimol/B4: 6.34129  Sterimol/L: 18.4595 
 
 Surface and Volume Properties
  Accessible surface: 566.35  Positive charged surface: 329.893  Negative charged surface: 236.457  Volume: 287.25
  Hydrophobic surface: 451.172  Hydrophilic surface: 115.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00067710
ASINEX-ZINC00064239