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NCID-ZINC05706727

 MMsINC code: MMs02487454
Type: Neutral
Formula: C21H24N2O6
SMILES:   O(Cc1ccccc1)C(=O)N(C(CCCN)C(O)=O)C(OCc1ccccc1)=O
InChI:   InChI=1/C21H24N2O6/c22-13-7-12-18(19(24)25)23(20(26)28-14-16-8-3-1-4-9-16)21(27)29-15-17-10-5-2-6-11-17/h1-6,8-11,18H,7,12-15,22H2,(H,24,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.431 g/mol  logS: -3.82461  SlogP: 3.6869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0985257  Sterimol/B1: 3.57537  Sterimol/B2: 3.88403  Sterimol/B3: 5.29686
  Sterimol/B4: 7.04171  Sterimol/L: 18.5568 
 
 Surface and Volume Properties
  Accessible surface: 688.832  Positive charged surface: 431.114  Negative charged surface: 257.718  Volume: 374.5
  Hydrophobic surface: 485.145  Hydrophilic surface: 203.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.