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CHEMDIV-ZINC03044400

 MMsINC code: MMs00907265
Type: Neutral
Formula: C21H22N2O5
SMILES:   O(C)c1ccccc1CN1C(c2c(cccc2)C1=O)C(=O)NCC(OCC)=O
InChI:   InChI=1/C21H22N2O5/c1-3-28-18(24)12-22-20(25)19-15-9-5-6-10-16(15)21(26)23(19)13-14-8-4-7-11-17(14)27-2/h4-11,19H,3,12-13H2,1-2H3,(H,22,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.416 g/mol  logS: -4.27365  SlogP: 2.4335  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.063481  Sterimol/B1: 3.3521  Sterimol/B2: 4.06023  Sterimol/B3: 4.24487
  Sterimol/B4: 8.34048  Sterimol/L: 18.6989 
 
 Surface and Volume Properties
  Accessible surface: 658.125  Positive charged surface: 441.684  Negative charged surface: 216.441  Volume: 363.5
  Hydrophobic surface: 532.823  Hydrophilic surface: 125.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.