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ENAMINE-ZINC03573369

 MMsINC code: MMs01514766
Type: Neutral
Formula: C22H19NO7
SMILES:   O1CCC(OC(=O)c2cc(ccc2OCC)CN2C(=O)c3c(cccc3)C2=O)C1=O
InChI:   InChI=1/C22H19NO7/c1-2-28-17-8-7-13(11-16(17)21(26)30-18-9-10-29-22(18)27)12-23-19(24)14-5-3-4-6-15(14)20(23)25/h3-8,11,18H,2,9-10,12H2,1H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.394 g/mol  logS: -5.22073  SlogP: 2.6202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131802  Sterimol/B1: 2.55802  Sterimol/B2: 2.79607  Sterimol/B3: 5.89234
  Sterimol/B4: 11.497  Sterimol/L: 15.23 
 
 Surface and Volume Properties
  Accessible surface: 675.931  Positive charged surface: 424.138  Negative charged surface: 251.794  Volume: 365.625
  Hydrophobic surface: 486.208  Hydrophilic surface: 189.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.