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NCID-ZINC01661048

 MMsINC code: MMs02298194
Type: Neutral
Formula: C19H27NO5
SMILES:   O(C(C)(C)C)C(=O)C(CC(O)C(NC(OCc1ccccc1)=O)C)=C
InChI:   InChI=1/C19H27NO5/c1-13(17(22)25-19(3,4)5)11-16(21)14(2)20-18(23)24-12-15-9-7-6-8-10-15/h6-10,14,16,21H,1,11-12H2,2-5H3,(H,20,23)/t14-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.427 g/mol  logS: -3.51004  SlogP: 3.2166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073703  Sterimol/B1: 2.20994  Sterimol/B2: 5.00408  Sterimol/B3: 5.04782
  Sterimol/B4: 6.2776  Sterimol/L: 19.0666 
 
 Surface and Volume Properties
  Accessible surface: 653.899  Positive charged surface: 408.111  Negative charged surface: 245.789  Volume: 351.375
  Hydrophobic surface: 461.902  Hydrophilic surface: 191.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.