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PUBCHEM-ZINC04212617

 MMsINC code: MMs03101581
Type: Neutral
Formula: C19H16ClNO4
SMILES:   Clc1ccc(cc1)C(=O)c1c2c(n(CC(O)=O)c1C)cc(OC)cc2
InChI:   InChI=1/C19H16ClNO4/c1-11-18(19(24)12-3-5-13(20)6-4-12)15-8-7-14(25-2)9-16(15)21(11)10-17(22)23/h3-9H,10H2,1-2H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.793 g/mol  logS: -4.7355  SlogP: 4.19372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17118  Sterimol/B1: 3.24345  Sterimol/B2: 3.44427  Sterimol/B3: 5.87281
  Sterimol/B4: 8.01711  Sterimol/L: 15.0063 
 
 Surface and Volume Properties
  Accessible surface: 586.604  Positive charged surface: 308.178  Negative charged surface: 275.129  Volume: 322.125
  Hydrophobic surface: 459.541  Hydrophilic surface: 127.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03101582
PUBCHEM-ZINC04212617