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ENAMINE-ZINC06831110

 MMsINC code: MMs01700947
Type: Ionized
Formula: C21H21N2O5-
SMILES:   O(CCC)c1ccc(N2C(=O)C(Nc3ccc(cc3)CC(=O)[O-])CC2=O)cc1
InChI:   InChI=1/C21H22N2O5/c1-2-11-28-17-9-7-16(8-10-17)23-19(24)13-18(21(23)27)22-15-5-3-14(4-6-15)12-20(25)26/h3-10,18,22H,2,11-13H2,1H3,(H,25,26)/p-1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.408 g/mol  logS: -4.36053  SlogP: 1.51177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214582  Sterimol/B1: 3.36823  Sterimol/B2: 3.61629  Sterimol/B3: 3.80627
  Sterimol/B4: 4.75142  Sterimol/L: 22.4062 
 
 Surface and Volume Properties
  Accessible surface: 671.702  Positive charged surface: 392.281  Negative charged surface: 279.421  Volume: 360.125
  Hydrophobic surface: 477.018  Hydrophilic surface: 194.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01700946
ENAMINE-ZINC06831110