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CHEMBLOCK-ZINC03627378

 MMsINC code: MMs00539129
Type: Neutral
Formula: C21H25NO5
SMILES:   O(CC(=O)NC(CC(O)=O)c1ccc(OC)cc1)c1ccccc1C(C)C
InChI:   InChI=1/C21H25NO5/c1-14(2)17-6-4-5-7-19(17)27-13-20(23)22-18(12-21(24)25)15-8-10-16(26-3)11-9-15/h4-11,14,18H,12-13H2,1-3H3,(H,22,23)(H,24,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.433 g/mol  logS: -4.49478  SlogP: 3.6251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148665  Sterimol/B1: 3.3255  Sterimol/B2: 4.18715  Sterimol/B3: 6.58882
  Sterimol/B4: 9.59755  Sterimol/L: 15.1296 
 
 Surface and Volume Properties
  Accessible surface: 679.391  Positive charged surface: 446.203  Negative charged surface: 233.188  Volume: 367.375
  Hydrophobic surface: 504.249  Hydrophilic surface: 175.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00539130
CHEMBLOCK-ZINC03627378