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CHEMBLOCK-ZINC04742762

 MMsINC code: MMs00575512
Type: Ionized
Formula: C21H23N2O4-
SMILES:   O=C(NC(Cc1ccc(cc1)C(C)C)C(=O)NCC(=O)[O-])c1ccccc1
InChI:   InChI=1/C21H24N2O4/c1-14(2)16-10-8-15(9-11-16)12-18(21(27)22-13-19(24)25)23-20(26)17-6-4-3-5-7-17/h3-11,14,18H,12-13H2,1-2H3,(H,22,27)(H,23,26)(H,24,25)/p-1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.425 g/mol  logS: -5.2936  SlogP: 1.01717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108302  Sterimol/B1: 2.44978  Sterimol/B2: 3.05646  Sterimol/B3: 4.65331
  Sterimol/B4: 10.7442  Sterimol/L: 17.1156 
 
 Surface and Volume Properties
  Accessible surface: 659.44  Positive charged surface: 386.784  Negative charged surface: 272.656  Volume: 363.25
  Hydrophobic surface: 463.752  Hydrophilic surface: 195.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00575511
CHEMBLOCK-ZINC04742762