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NCID-ZINC05062928

MMsINC code: MMs02434689

Type: Ionized
Formula: C15H18N3O7-
SMILES:   O(Cc1ccccc1)C(=O)NCC(=O)NCC(=O)NC(C(=O)[O-])CO
InChI:   InChI=1/C15H19N3O7/c19-8-11(14(22)23)18-13(21)7-16-12(20)6-17-15(24)25-9-10-4-2-1-3-5-10/h1-5,11,19H,6-9H2,(H,16,20)(H,17,24)(H,18,21)(H,22,23)/p-1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=36.1303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.323 g/mol  logS: -2.00672  SlogP: -2.4776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299536  Sterimol/B1: 2.78491  Sterimol/B2: 3.56694  Sterimol/B3: 3.9664
  Sterimol/B4: 5.89073  Sterimol/L: 21.3551 
 
 Surface and Volume Properties
  Accessible surface: 638.008  Positive charged surface: 376.873  Negative charged surface: 261.135  Volume: 311.375
  Hydrophobic surface: 349.524  Hydrophilic surface: 288.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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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MMs02434688
NCID-ZINC05062928