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MAYBRIDGE-ZINC04343309

 MMsINC code: MMs02169382
Type: Ionized
Formula: C19H25N2O7-
SMILES:   O(Cc1ccc(cc1)CC(=O)[O-])C(=O)C(NC(OC(C)(C)C)=O)CCC(=O)N
InChI:   InChI=1/C19H26N2O7/c1-19(2,3)28-18(26)21-14(8-9-15(20)22)17(25)27-11-13-6-4-12(5-7-13)10-16(23)24/h4-7,14H,8-11H2,1-3H3,(H2,20,22)(H,21,26)(H,23,24)/p-1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.9019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.416 g/mol  logS: -3.6512  SlogP: 0.44737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563755  Sterimol/B1: 2.25882  Sterimol/B2: 2.36891  Sterimol/B3: 5.66556
  Sterimol/B4: 9.52087  Sterimol/L: 19.759 
 
 Surface and Volume Properties
  Accessible surface: 707.12  Positive charged surface: 434.258  Negative charged surface: 272.862  Volume: 372.125
  Hydrophobic surface: 386.11  Hydrophilic surface: 321.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02169381
MAYBRIDGE-ZINC04343309