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MAYBRIDGE-ZINC04343309

 MMsINC code: MMs02169381
Type: Neutral
Formula: C19H26N2O7
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)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.424 g/mol  logS: -3.39075  SlogP: 1.78207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430002  Sterimol/B1: 2.08329  Sterimol/B2: 2.54177  Sterimol/B3: 5.12907
  Sterimol/B4: 8.3486  Sterimol/L: 21.266 
 
 Surface and Volume Properties
  Accessible surface: 697.735  Positive charged surface: 461.314  Negative charged surface: 236.421  Volume: 368.125
  Hydrophobic surface: 375.352  Hydrophilic surface: 322.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02169382
MAYBRIDGE-ZINC04343309