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AURORAFEINCHEMIE-ZINC04083870

 MMsINC code: MMs00467589
Type: Ionized
Formula: C20H26N3O6-
SMILES:   O=C(NC(CCC(=O)[O-])C(=O)[O-])C1CCN(CC1)C(=O)C([NH3+])Cc1cccc
c1
InChI:   InChI=1/C20H27N3O6/c21-15(12-13-4-2-1-3-5-13)19(27)23-10-8-14(9-11-23)18(26)22-16(20(28)29)6-7-17(24)25/h1-5,14-16H,6-12,21H2,(H,22,26)(H,24,25)(H,28,29)/p-1/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.443 g/mol  logS: -2.23116  SlogP: -3.15703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834275  Sterimol/B1: 2.76613  Sterimol/B2: 4.45551  Sterimol/B3: 4.68315
  Sterimol/B4: 8.00742  Sterimol/L: 18.6951 
 
 Surface and Volume Properties
  Accessible surface: 683.916  Positive charged surface: 403.008  Negative charged surface: 280.908  Volume: 380.5
  Hydrophobic surface: 397.55  Hydrophilic surface: 286.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 1
  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:


MMs00467588
AURORAFEINCHEMIE-ZINC04083870