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IBS-ZINC06659973

 MMsINC code: MMs01960309
Type: Neutral
Formula: C22H23NO5
SMILES:   O1c2c(ccc(OC(C(=O)NCC(O)c3ccccc3)C)c2)C(=CC1=O)CC
InChI:   InChI=1/C22H23NO5/c1-3-15-11-21(25)28-20-12-17(9-10-18(15)20)27-14(2)22(26)23-13-19(24)16-7-5-4-6-8-16/h4-12,14,19,24H,3,13H2,1-2H3,(H,23,26)/t14-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.428 g/mol  logS: -5.73214  SlogP: 3.1116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468505  Sterimol/B1: 2.18208  Sterimol/B2: 3.09263  Sterimol/B3: 4.8218
  Sterimol/B4: 6.8103  Sterimol/L: 20.906 
 
 Surface and Volume Properties
  Accessible surface: 674.66  Positive charged surface: 391.321  Negative charged surface: 283.34  Volume: 365.75
  Hydrophobic surface: 482.65  Hydrophilic surface: 192.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.