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COMGENEX-ZINC06773693

 MMsINC code: MMs01205639
Type: Neutral
Formula: C19H29NO6
SMILES:   O(C)C1CC(OCc2cc(OC)ccc2)(CC(O)C1O)C(=O)NC(C)C
InChI:   InChI=1/C19H29NO6/c1-12(2)20-18(23)19(9-15(21)17(22)16(10-19)25-4)26-11-13-6-5-7-14(8-13)24-3/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)=113.436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.442 g/mol  logS: -2.66839  SlogP: 1.2722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110998  Sterimol/B1: 2.43665  Sterimol/B2: 3.45255  Sterimol/B3: 5.06272
  Sterimol/B4: 8.85959  Sterimol/L: 16.2006 
 
 Surface and Volume Properties
  Accessible surface: 627.397  Positive charged surface: 458.94  Negative charged surface: 168.457  Volume: 357.625
  Hydrophobic surface: 466.602  Hydrophilic surface: 160.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.