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PUBCHEM-ZINC00462334

 MMsINC code: MMs02687350
Type: Neutral
Formula: C19H21NO4
SMILES:   O(CC(O)=O)c1ccc(NC(=O)c2ccc(cc2)C(C)(C)C)cc1
InChI:   InChI=1/C19H21NO4/c1-19(2,3)14-6-4-13(5-7-14)18(23)20-15-8-10-16(11-9-15)24-12-17(21)22/h4-11H,12H2,1-3H3,(H,20,23)(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.38 g/mol  logS: -5.42067  SlogP: 3.6998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219343  Sterimol/B1: 2.16876  Sterimol/B2: 3.82906  Sterimol/B3: 3.99879
  Sterimol/B4: 4.87522  Sterimol/L: 20.6732 
 
 Surface and Volume Properties
  Accessible surface: 598.722  Positive charged surface: 357.087  Negative charged surface: 241.636  Volume: 320.25
  Hydrophobic surface: 402.063  Hydrophilic surface: 196.659
 
 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


MMs02687351
PUBCHEM-ZINC00462334