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PUBCHEM-ZINC05859053

 MMsINC code: MMs03421369
Type: Ionized
Formula: C21H31N2O7-
SMILES:   O(C(=O)C(NC(C(=O)N(OCCOCC)CC(=O)[O-])C)CCc1ccccc1)CC
InChI:   InChI=1/C21H32N2O7/c1-4-28-13-14-30-23(15-19(24)25)20(26)16(3)22-18(21(27)29-5-2)12-11-17-9-7-6-8-10-17/h6-10,16,18,22H,4-5,11-15H2,1-3H3,(H,24,25)/p-1/t16-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.486 g/mol  logS: -3.49849  SlogP: 0.07557  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.108618  Sterimol/B1: 3.08295  Sterimol/B2: 5.40932  Sterimol/B3: 6.74248
  Sterimol/B4: 7.21622  Sterimol/L: 20.9923 
 
 Surface and Volume Properties
  Accessible surface: 740.533  Positive charged surface: 498.599  Negative charged surface: 241.934  Volume: 419.125
  Hydrophobic surface: 564.524  Hydrophilic surface: 176.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Parent related molecule:


MMs03421368
PUBCHEM-ZINC05859053