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IBS-ZINC02125918

 MMsINC code: MMs01791439
Type: Neutral
Formula: C22H23NO6
SMILES:   O1c2c(-c3c(cccc3)C1=O)ccc(OCC(=O)NC(CCCC)C(O)=O)c2C
InChI:   InChI=1/C22H23NO6/c1-3-4-9-17(21(25)26)23-19(24)12-28-18-11-10-15-14-7-5-6-8-16(14)22(27)29-20(15)13(18)2/h5-8,10-11,17H,3-4,9,12H2,1-2H3,(H,23,24)(H,25,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.427 g/mol  logS: -6.63024  SlogP: 3.33302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557464  Sterimol/B1: 2.23193  Sterimol/B2: 2.60418  Sterimol/B3: 5.71095
  Sterimol/B4: 7.90549  Sterimol/L: 19.7059 
 
 Surface and Volume Properties
  Accessible surface: 684.027  Positive charged surface: 416.014  Negative charged surface: 258.307  Volume: 374
  Hydrophobic surface: 480.951  Hydrophilic surface: 203.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01791440
IBS-ZINC02125918