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PEPTECH-ZINC02585886

 MMsINC code: MMs02616903
Type: Neutral
Formula: C24H20ClNO4
SMILES:   Clc1ccccc1C(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)CC(O)=O
InChI:   InChI=1/C24H20ClNO4/c25-21-12-6-5-11-19(21)22(13-23(27)28)26-24(29)30-14-20-17-9-3-1-7-15(17)16-8-2-4-10-18(16)20/h1-12,20,22H,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)=66.4707 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: 0.0567277  Sterimol/B1: 3.3759  Sterimol/B2: 3.71615  Sterimol/B3: 4.7933
  Sterimol/B4: 8.81643  Sterimol/L: 16.1855 
 
 Surface and Volume Properties
  Accessible surface: 683.077  Positive charged surface: 352.05  Negative charged surface: 321.014  Volume: 389.25
  Hydrophobic surface: 560.132  Hydrophilic surface: 122.945
 
 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


MMs02616904
PEPTECH-ZINC02585886