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CHEMBRIDGE-ZINC00300691

 MMsINC code: MMs00603832
Type: Tautomer
Formula: C17H17NO3
SMILES:   Oc1c(cc(cc1\N=C/c1ccc(cc1)C(OC)=O)C)C
InChI:   InChI=1/C17H17NO3/c1-11-8-12(2)16(19)15(9-11)18-10-13-4-6-14(7-5-13)17(20)21-3/h4-10,19H,1-3H3/b18-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.57 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.327 g/mol  logS: -3.96379  SlogP: 3.54624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215505  Sterimol/B1: 2.1137  Sterimol/B2: 2.27846  Sterimol/B3: 6.62373
  Sterimol/B4: 7.41184  Sterimol/L: 14.2293 
 
 Surface and Volume Properties
  Accessible surface: 528.102  Positive charged surface: 365.346  Negative charged surface: 162.755  Volume: 279.375
  Hydrophobic surface: 423.273  Hydrophilic surface: 104.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs00603831
CHEMBRIDGE-ZINC00300691