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CHEMBLOCK-ZINC03626526

 MMsINC code: MMs00538872
Type: Neutral
Formula: C23H29NO4
SMILES:   O(CC(=O)NC(CC(O)=O)c1ccc(cc1)C(C)(C)C)c1cc(ccc1C)C
InChI:   InChI=1/C23H29NO4/c1-15-6-7-16(2)20(12-15)28-14-21(25)24-19(13-22(26)27)17-8-10-18(11-9-17)23(3,4)5/h6-12,19H,13-14H2,1-5H3,(H,24,25)(H,26,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.488 g/mol  logS: -5.90746  SlogP: 4.40744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111059  Sterimol/B1: 2.18086  Sterimol/B2: 4.78074  Sterimol/B3: 7.22411
  Sterimol/B4: 8.11209  Sterimol/L: 18.0802 
 
 Surface and Volume Properties
  Accessible surface: 703.397  Positive charged surface: 448.258  Negative charged surface: 255.139  Volume: 391.25
  Hydrophobic surface: 529.648  Hydrophilic surface: 173.749
 
 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


MMs00538873
CHEMBLOCK-ZINC03626526