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CHEMBLOCK-ZINC03623650

 MMsINC code: MMs00538530
Type: Ionized
Formula: C20H22NO4-
SMILES:   O(CCC)c1ccc(cc1)C(NC(=O)c1cc(ccc1)C)CC(=O)[O-]
InChI:   InChI=1/C20H23NO4/c1-3-11-25-17-9-7-15(8-10-17)18(13-19(22)23)21-20(24)16-6-4-5-14(2)12-16/h4-10,12,18H,3,11,13H2,1-2H3,(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)=45.624 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: 0.0781161  Sterimol/B1: 3.44377  Sterimol/B2: 3.62097  Sterimol/B3: 4.74591
  Sterimol/B4: 8.62133  Sterimol/L: 17.9783 
 
 Surface and Volume Properties
  Accessible surface: 644.473  Positive charged surface: 379.818  Negative charged surface: 264.656  Volume: 341.875
  Hydrophobic surface: 499.172  Hydrophilic surface: 145.301
 
 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:


MMs00538529
CHEMBLOCK-ZINC03623650