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MAYBRIDGE-ZINC04325225

 MMsINC code: MMs02167281
Type: Neutral
Formula: C19H21NO4
SMILES:   OC(CNC(=O)CC(CC(O)=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C19H21NO4/c21-17(15-9-5-2-6-10-15)13-20-18(22)11-16(12-19(23)24)14-7-3-1-4-8-14/h1-10,16-17,21H,11-13H2,(H,20,22)(H,23,24)/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.38 g/mol  logS: -2.79208  SlogP: 2.5803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724384  Sterimol/B1: 2.55905  Sterimol/B2: 3.56402  Sterimol/B3: 3.83895
  Sterimol/B4: 9.37572  Sterimol/L: 16.2521 
 
 Surface and Volume Properties
  Accessible surface: 601.602  Positive charged surface: 362.051  Negative charged surface: 239.551  Volume: 320.375
  Hydrophobic surface: 439.583  Hydrophilic surface: 162.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02167282
MAYBRIDGE-ZINC04325225