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IBS-ZINC05082022

 MMsINC code: MMs01921504
Type: Neutral
Formula: C24H27NO6
SMILES:   O1c2cc(OC(=O)CCCCCNC(OC(C)(C)C)=O)ccc2-c2c(cccc2)C1=O
InChI:   InChI=1/C24H27NO6/c1-24(2,3)31-23(28)25-14-8-4-5-11-21(26)29-16-12-13-18-17-9-6-7-10-19(17)22(27)30-20(18)15-16/h6-7,9-10,12-13,15H,4-5,8,11,14H2,1-3H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.3884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.481 g/mol  logS: -6.75597  SlogP: 4.8767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306115  Sterimol/B1: 2.9812  Sterimol/B2: 3.45001  Sterimol/B3: 4.71155
  Sterimol/B4: 5.64728  Sterimol/L: 25.3133 
 
 Surface and Volume Properties
  Accessible surface: 760.605  Positive charged surface: 475.404  Negative charged surface: 275.164  Volume: 409.125
  Hydrophobic surface: 562.608  Hydrophilic surface: 197.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.