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CHEMBLOCK-ZINC04689740

 MMsINC code: MMs00569531
Type: Neutral
Formula: C21H25NO5
SMILES:   O(C(C(=O)NC(CC(O)=O)c1ccc(OC(C)C)cc1)C)c1ccccc1
InChI:   InChI=1/C21H25NO5/c1-14(2)26-18-11-9-16(10-12-18)19(13-20(23)24)22-21(25)15(3)27-17-7-5-4-6-8-17/h4-12,14-15,19H,13H2,1-3H3,(H,22,25)(H,23,24)/t15-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.4762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.433 g/mol  logS: -4.2855  SlogP: 3.6688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585421  Sterimol/B1: 3.31251  Sterimol/B2: 3.78813  Sterimol/B3: 4.15908
  Sterimol/B4: 8.96721  Sterimol/L: 18.9532 
 
 Surface and Volume Properties
  Accessible surface: 675.769  Positive charged surface: 408.137  Negative charged surface: 267.632  Volume: 364.75
  Hydrophobic surface: 488.576  Hydrophilic surface: 187.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00569532
CHEMBLOCK-ZINC04689740