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OAKWOOD-ZINC02549338

 MMsINC code: MMs02545703
Type: Neutral
Formula: C22H27NO5
SMILES:   O(C(C)(C)C)C(=O)NC(Cc1ccc(cc1)-c1ccccc1)C(O)CC(O)=O
InChI:   InChI=1/C22H27NO5/c1-22(2,3)28-21(27)23-18(19(24)14-20(25)26)13-15-9-11-17(12-10-15)16-7-5-4-6-8-16/h4-12,18-19,24H,13-14H2,1-3H3,(H,23,27)(H,25,26)/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.46 g/mol  logS: -4.75253  SlogP: 3.62497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0881747  Sterimol/B1: 3.21344  Sterimol/B2: 3.88757  Sterimol/B3: 4.2985
  Sterimol/B4: 7.82891  Sterimol/L: 18.1255 
 
 Surface and Volume Properties
  Accessible surface: 676.38  Positive charged surface: 393.52  Negative charged surface: 271.769  Volume: 377.375
  Hydrophobic surface: 476.884  Hydrophilic surface: 199.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02545704
OAKWOOD-ZINC02549338