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CHEMBRIDGE-ZINC00367831

 MMsINC code: MMs00610586
Type: Neutral
Formula: C17H17NO4
SMILES:   O(CC(O)=O)c1ccc(NC(=O)c2cc(C)c(cc2)C)cc1
InChI:   InChI=1/C17H17NO4/c1-11-3-4-13(9-12(11)2)17(21)18-14-5-7-15(8-6-14)22-10-16(19)20/h3-9H,10H2,1-2H3,(H,18,21)(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.326 g/mol  logS: -4.34893  SlogP: 3.01914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132574  Sterimol/B1: 2.71869  Sterimol/B2: 2.91302  Sterimol/B3: 3.10664
  Sterimol/B4: 4.98484  Sterimol/L: 19.3897 
 
 Surface and Volume Properties
  Accessible surface: 567.236  Positive charged surface: 324.671  Negative charged surface: 242.565  Volume: 286.75
  Hydrophobic surface: 416.081  Hydrophilic surface: 151.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00610587
CHEMBRIDGE-ZINC00367831