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IBS-ZINC04029166

 MMsINC code: MMs01875784
Type: Neutral
Formula: C22H24N2O5
SMILES:   O(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(O)=O
InChI:   InChI=1/C22H24N2O5/c25-20(23-18(21(26)27)14-16-8-3-1-4-9-16)19-12-7-13-24(19)22(28)29-15-17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2,(H,23,25)(H,26,27)/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.443 g/mol  logS: -4.052  SlogP: 2.86607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712376  Sterimol/B1: 3.22871  Sterimol/B2: 3.68833  Sterimol/B3: 4.7815
  Sterimol/B4: 8.20256  Sterimol/L: 18.6229 
 
 Surface and Volume Properties
  Accessible surface: 688.269  Positive charged surface: 432.481  Negative charged surface: 255.787  Volume: 380.5
  Hydrophobic surface: 552.973  Hydrophilic surface: 135.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01875785
IBS-ZINC04029166