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CHEMBLOCK-ZINC04581231

 MMsINC code: MMs00559604
Type: Neutral
Formula: C23H29NO6
SMILES:   O(CC)c1cc(ccc1OCC)C(=O)NC(CC(O)=O)c1ccc(OCCC)cc1
InChI:   InChI=1/C23H29NO6/c1-4-13-30-18-10-7-16(8-11-18)19(15-22(25)26)24-23(27)17-9-12-20(28-5-2)21(14-17)29-6-3/h7-12,14,19H,4-6,13,15H2,1-3H3,(H,24,27)(H,25,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.486 g/mol  logS: -4.51121  SlogP: 4.3141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414381  Sterimol/B1: 3.54644  Sterimol/B2: 3.69703  Sterimol/B3: 4.13097
  Sterimol/B4: 10.3485  Sterimol/L: 20.0338 
 
 Surface and Volume Properties
  Accessible surface: 770.024  Positive charged surface: 518.964  Negative charged surface: 251.059  Volume: 407.75
  Hydrophobic surface: 563.267  Hydrophilic surface: 206.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00559605
CHEMBLOCK-ZINC04581231