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IFLAB-ZINC04076936

 MMsINC code: MMs02013166
Type: Neutral
Formula: C21H12ClNO4
SMILES:   Clc1cc(Nc2ccccc2C(O)=O)c2c(c1)C(=O)c1c(cccc1)C2=O
InChI:   InChI=1/C21H12ClNO4/c22-11-9-15-18(20(25)13-6-2-1-5-12(13)19(15)24)17(10-11)23-16-8-4-3-7-14(16)21(26)27/h1-10,23H,(H,26,27)

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Potential Energy
Epot(MMFF94)=109.243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.783 g/mol  logS: -6.20901  SlogP: 4.5572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434837  Sterimol/B1: 3.00885  Sterimol/B2: 3.48373  Sterimol/B3: 4.27292
  Sterimol/B4: 7.70812  Sterimol/L: 16.1845 
 
 Surface and Volume Properties
  Accessible surface: 575.381  Positive charged surface: 277.692  Negative charged surface: 297.689  Volume: 323.75
  Hydrophobic surface: 429.289  Hydrophilic surface: 146.092
 
 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


MMs02013167
IFLAB-ZINC04076936