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MAYBRIDGE-ZINC02564740

 MMsINC code: MMs02159762
Type: Neutral
Formula: C20H29NO6
SMILES:   O(Cc1ccc(cc1)CC(O)=O)C(=O)C(NC(OC(C)(C)C)=O)CC(C)C
InChI:   InChI=1/C20H29NO6/c1-13(2)10-16(21-19(25)27-20(3,4)5)18(24)26-12-15-8-6-14(7-9-15)11-17(22)23/h6-9,13,16H,10-12H2,1-5H3,(H,21,25)(H,22,23)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.453 g/mol  logS: -4.58792  SlogP: 3.56267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525147  Sterimol/B1: 2.15059  Sterimol/B2: 3.38332  Sterimol/B3: 5.08037
  Sterimol/B4: 6.06111  Sterimol/L: 21.3477 
 
 Surface and Volume Properties
  Accessible surface: 689.234  Positive charged surface: 468.555  Negative charged surface: 220.678  Volume: 373.625
  Hydrophobic surface: 437.275  Hydrophilic surface: 251.959
 
 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


MMs02159763
MAYBRIDGE-ZINC02564740