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OTAVA-ZINC01927781

 MMsINC code: MMs02568376
Type: Neutral
Formula: C23H16ClNO3
SMILES:   Clc1ccccc1C=1Oc2c(cc(cc2)C)/C(=N\c2ccc(cc2)C(O)=O)/C=1
InChI:   InChI=1/C23H16ClNO3/c1-14-6-11-21-18(12-14)20(25-16-9-7-15(8-10-16)23(26)27)13-22(28-21)17-4-2-3-5-19(17)24/h2-13H,1H3,(H,26,27)/b25-20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.838 g/mol  logS: -7.64473  SlogP: 5.90092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631603  Sterimol/B1: 2.98251  Sterimol/B2: 3.32464  Sterimol/B3: 4.52009
  Sterimol/B4: 9.56734  Sterimol/L: 16.2129 
 
 Surface and Volume Properties
  Accessible surface: 643.753  Positive charged surface: 331.569  Negative charged surface: 312.184  Volume: 355.875
  Hydrophobic surface: 537.584  Hydrophilic surface: 106.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02568377
OTAVA-ZINC01927781