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ENAMINE-ZINC03393933

 MMsINC code: MMs01415476
Type: Neutral
Formula: C20H20ClNO4
SMILES:   Clc1cc(C(OCC(=O)NC2CCCc3c2cccc3)=O)c(OC)cc1
InChI:   InChI=1/C20H20ClNO4/c1-25-18-10-9-14(21)11-16(18)20(24)26-12-19(23)22-17-8-4-6-13-5-2-3-7-15(13)17/h2-3,5,7,9-11,17H,4,6,8,12H2,1H3,(H,22,23)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.836 g/mol  logS: -5.39261  SlogP: 3.79467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621727  Sterimol/B1: 2.19584  Sterimol/B2: 2.69183  Sterimol/B3: 6.36766
  Sterimol/B4: 6.66085  Sterimol/L: 17.3683 
 
 Surface and Volume Properties
  Accessible surface: 638.807  Positive charged surface: 393.856  Negative charged surface: 244.951  Volume: 344.25
  Hydrophobic surface: 564.33  Hydrophilic surface: 74.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.