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COMGENEX-ZINC06765373

 MMsINC code: MMs01200847
Type: Neutral
Formula: C19H29NO5
SMILES:   O(C)C1CC(OCc2ccccc2C)(CC(O)C1O)C(=O)NC(C)C
InChI:   InChI=1/C19H29NO5/c1-12(2)20-18(23)19(9-15(21)17(22)16(10-19)24-4)25-11-14-8-6-5-7-13(14)3/h5-8,12,15-17,21-22H,9-11H2,1-4H3,(H,20,23)/t15-,16+,17-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.443 g/mol  logS: -3.09193  SlogP: 1.57202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196979  Sterimol/B1: 2.29359  Sterimol/B2: 4.48513  Sterimol/B3: 6.79348
  Sterimol/B4: 6.89012  Sterimol/L: 15.329 
 
 Surface and Volume Properties
  Accessible surface: 607.601  Positive charged surface: 425.127  Negative charged surface: 182.475  Volume: 347.75
  Hydrophobic surface: 463.732  Hydrophilic surface: 143.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.