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PUBCHEM-ZINC02870330

 MMsINC code: MMs02948339
Type: Neutral
Formula: C23H22ClNO3
SMILES:   Clc1ccccc1C(NC(=O)CCC)c1c2c(ccc1OC(=O)C)cccc2
InChI:   InChI=1/C23H22ClNO3/c1-3-8-21(27)25-23(18-11-6-7-12-19(18)24)22-17-10-5-4-9-16(17)13-14-20(22)28-15(2)26/h4-7,9-14,23H,3,8H2,1-2H3,(H,25,27)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.886 g/mol  logS: -6.98895  SlogP: 5.5197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.312203  Sterimol/B1: 2.46376  Sterimol/B2: 4.35235  Sterimol/B3: 5.94961
  Sterimol/B4: 7.77253  Sterimol/L: 15.2274 
 
 Surface and Volume Properties
  Accessible surface: 614.876  Positive charged surface: 342.158  Negative charged surface: 264.006  Volume: 371
  Hydrophobic surface: 538.178  Hydrophilic surface: 76.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.