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OAKWOOD-ZINC02549338

 MMsINC code: MMs02545704
Type: Ionized
Formula: C22H26NO5-
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)/p-1/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.452 g/mol  logS: -5.01298  SlogP: 2.29027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840073  Sterimol/B1: 2.26477  Sterimol/B2: 3.02401  Sterimol/B3: 5.28692
  Sterimol/B4: 8.57172  Sterimol/L: 18.1344 
 
 Surface and Volume Properties
  Accessible surface: 655.186  Positive charged surface: 390.53  Negative charged surface: 260.737  Volume: 380.625
  Hydrophobic surface: 473.538  Hydrophilic surface: 181.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02545703
OAKWOOD-ZINC02549338