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CHEMBLOCK-ZINC03627050

 MMsINC code: MMs00539044
Type: Neutral
Formula: C23H29NO4
SMILES:   O(CC(=O)NC(CC(O)=O)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)CC
InChI:   InChI=1/C23H29NO4/c1-5-16-6-12-19(13-7-16)28-15-21(25)24-20(14-22(26)27)17-8-10-18(11-9-17)23(2,3)4/h6-13,20H,5,14-15H2,1-4H3,(H,24,25)(H,26,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.488 g/mol  logS: -6.26221  SlogP: 4.35297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534811  Sterimol/B1: 3.68437  Sterimol/B2: 4.05924  Sterimol/B3: 4.48576
  Sterimol/B4: 8.59163  Sterimol/L: 20.4932 
 
 Surface and Volume Properties
  Accessible surface: 710.157  Positive charged surface: 454.171  Negative charged surface: 255.986  Volume: 391.875
  Hydrophobic surface: 507.893  Hydrophilic surface: 202.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00539045
CHEMBLOCK-ZINC03627050