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PUBCHEM-ZINC06793257

 MMsINC code: MMs03861493
Type: Neutral
Formula: C19H23ClN2O5
SMILES:   Clc1cc(cc(OC)c1O)C1NC(=O)NC(=C)C1C(OC1CCCCC1)=O
InChI:   InChI=1/C19H23ClN2O5/c1-10-15(18(24)27-12-6-4-3-5-7-12)16(22-19(25)21-10)11-8-13(20)17(23)14(9-11)26-2/h8-9,12,15-16,23H,1,3-7H2,2H3,(H2,21,22,25)/t15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.855 g/mol  logS: -4.14136  SlogP: 3.5094  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0854531  Sterimol/B1: 2.30278  Sterimol/B2: 3.7638  Sterimol/B3: 4.58741
  Sterimol/B4: 8.35559  Sterimol/L: 17.1641 
 
 Surface and Volume Properties
  Accessible surface: 637.433  Positive charged surface: 421.206  Negative charged surface: 216.227  Volume: 352.5
  Hydrophobic surface: 454.741  Hydrophilic surface: 182.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.