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KEYORGANICS-ZINC02585888

 MMsINC code: MMs02111182
Type: Neutral
Formula: C24H20ClNO4
SMILES:   Clc1ccc(cc1)C(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)CC(O)=O
InChI:   InChI=1/C24H20ClNO4/c25-16-11-9-15(10-12-16)22(13-23(27)28)26-24(29)30-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22H,13-14H2,(H,26,29)(H,27,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.88 g/mol  logS: -6.47259  SlogP: 5.49  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141599  Sterimol/B1: 3.46458  Sterimol/B2: 4.3286  Sterimol/B3: 5.73128
  Sterimol/B4: 7.62856  Sterimol/L: 15.7278 
 
 Surface and Volume Properties
  Accessible surface: 690.971  Positive charged surface: 354.358  Negative charged surface: 327.188  Volume: 387.375
  Hydrophobic surface: 561.553  Hydrophilic surface: 129.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02111183
KEYORGANICS-ZINC02585888