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PUBCHEM-ZINC02860600

 MMsINC code: MMs02943781
Type: Neutral
Formula: C20H27ClN2O5
SMILES:   Clc1cc(cc(OCC)c1OCCCC)C1NC(=O)NC(=C)C1C(OCC)=O
InChI:   InChI=1/C20H27ClN2O5/c1-5-8-9-28-18-14(21)10-13(11-15(18)26-6-2)17-16(19(24)27-7-3)12(4)22-20(25)23-17/h10-11,16-17H,4-9H2,1-3H3,(H2,22,23,25)/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.898 g/mol  logS: -4.78117  SlogP: 4.06  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109918  Sterimol/B1: 3.29053  Sterimol/B2: 3.59359  Sterimol/B3: 6.30095
  Sterimol/B4: 8.40656  Sterimol/L: 19.1523 
 
 Surface and Volume Properties
  Accessible surface: 722.457  Positive charged surface: 480.988  Negative charged surface: 241.469  Volume: 386.75
  Hydrophobic surface: 504.209  Hydrophilic surface: 218.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.