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CHEMBLOCK-ZINC03623789

 MMsINC code: MMs00538618
Type: Ionized
Formula: C20H22NO4-
SMILES:   O(CCC)c1ccc(cc1)C(NC(=O)c1ccc(cc1)C)CC(=O)[O-]
InChI:   InChI=1/C20H23NO4/c1-3-12-25-17-10-8-15(9-11-17)18(13-19(22)23)21-20(24)16-6-4-14(2)5-7-16/h4-11,18H,3,12-13H2,1-2H3,(H,21,24)(H,22,23)/p-1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.399 g/mol  logS: -4.4904  SlogP: 2.49042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762314  Sterimol/B1: 2.83117  Sterimol/B2: 3.03027  Sterimol/B3: 4.91133
  Sterimol/B4: 8.66294  Sterimol/L: 18.9854 
 
 Surface and Volume Properties
  Accessible surface: 647.031  Positive charged surface: 380.79  Negative charged surface: 266.241  Volume: 336.75
  Hydrophobic surface: 498.876  Hydrophilic surface: 148.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00538617
CHEMBLOCK-ZINC03623789