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NCID-ZINC01753181

 MMsINC code: MMs02363090
Type: Neutral
Formula: C21H19NO4
SMILES:   OC(=O)C(Nc1cc2c(cc1)cccc2)C(CC(O)=O)c1ccccc1
InChI:   InChI=1/C21H19NO4/c23-19(24)13-18(15-7-2-1-3-8-15)20(21(25)26)22-17-11-10-14-6-4-5-9-16(14)12-17/h1-12,18,20,22H,13H2,(H,23,24)(H,25,26)/t18-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.386 g/mol  logS: -4.63675  SlogP: 3.9634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113327  Sterimol/B1: 2.50332  Sterimol/B2: 3.42945  Sterimol/B3: 4.65347
  Sterimol/B4: 9.28377  Sterimol/L: 16.7877 
 
 Surface and Volume Properties
  Accessible surface: 599.206  Positive charged surface: 324.532  Negative charged surface: 262.18  Volume: 335.375
  Hydrophobic surface: 429.912  Hydrophilic surface: 169.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02363091
NCID-ZINC01753181