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IBS-ZINC02156005

MMsINC code: MMs01796759

Type: Neutral
Formula: C23H23NO6
SMILES:   O1c2c(ccc(OC(C(=O)NC(C(O)=O)c3ccccc3)C)c2)C(=CC1=O)CCC
InChI:   InChI=1/C23H23NO6/c1-3-7-16-12-20(25)30-19-13-17(10-11-18(16)19)29-14(2)22(26)24-21(23(27)28)15-8-5-4-6-9-15/h4-6,8-14,21H,3,7H2,1-2H3,(H,24,26)(H,27,28)/t14-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=116.278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.438 g/mol  logS: -6.44574  SlogP: 3.594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422205  Sterimol/B1: 2.89091  Sterimol/B2: 3.33017  Sterimol/B3: 5.22053
  Sterimol/B4: 7.082  Sterimol/L: 20.7809 
 
 Surface and Volume Properties
  Accessible surface: 697.685  Positive charged surface: 394.806  Negative charged surface: 302.88  Volume: 387
  Hydrophobic surface: 468.82  Hydrophilic surface: 228.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01796760
IBS-ZINC02156005