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PUBCHEM-ZINC02512187

MMsINC code: MMs02891071

Type: Ionized
Formula: C20H18NO7-
SMILES:   O(C(=O)c1ccccc1)C(C(OC(=O)c1ccccc1)C(=O)[O-])C(=O)N(C)C
InChI:   InChI=1/C20H19NO7/c1-21(2)17(22)15(27-19(25)13-9-5-3-6-10-13)16(18(23)24)28-20(26)14-11-7-4-8-12-14/h3-12,15-16H,1-2H3,(H,23,24)/p-1/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=86.181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.364 g/mol  logS: -4.26555  SlogP: 0.2757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664556  Sterimol/B1: 2.42404  Sterimol/B2: 2.43016  Sterimol/B3: 5.30943
  Sterimol/B4: 8.24544  Sterimol/L: 18.3807 
 
 Surface and Volume Properties
  Accessible surface: 625.339  Positive charged surface: 342.839  Negative charged surface: 282.5  Volume: 352.25
  Hydrophobic surface: 480.091  Hydrophilic surface: 145.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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MMs02891070
PUBCHEM-ZINC02512187