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BACHEM-ZINC04762991

 MMsINC code: MMs00484825
Type: Ionized
Formula: C21H22N3O6-
SMILES:   O(Cc1ccccc1)C(=O)NCC(=O)NCC(=O)NC(Cc1ccccc1)C(=O)[O-]
InChI:   InChI=1/C21H23N3O6/c25-18(12-23-21(29)30-14-16-9-5-2-6-10-16)22-13-19(26)24-17(20(27)28)11-15-7-3-1-4-8-15/h1-10,17H,11-14H2,(H,22,25)(H,23,29)(H,24,26)(H,27,28)/p-1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.422 g/mol  logS: -4.03863  SlogP: -0.22723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502751  Sterimol/B1: 2.36471  Sterimol/B2: 4.02778  Sterimol/B3: 4.12001
  Sterimol/B4: 8.49426  Sterimol/L: 21.3107 
 
 Surface and Volume Properties
  Accessible surface: 725.674  Positive charged surface: 424.614  Negative charged surface: 301.06  Volume: 384.25
  Hydrophobic surface: 486.574  Hydrophilic surface: 239.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs00484824
BACHEM-ZINC04762991