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COMGENEX-ZINC06771039

 MMsINC code: MMs01204006
Type: Neutral
Formula: C19H29FN2O5
SMILES:   Fc1ccc(cc1)COC1(CC(OC)C(O)C(O)C1)C(=O)NCCN(C)C
InChI:   InChI=1/C19H29FN2O5/c1-22(2)9-8-21-18(25)19(10-15(23)17(24)16(11-19)26-3)27-12-13-4-6-14(20)7-5-13/h4-7,15-17,23-24H,8-12H2,1-3H3,(H,21,25)/t15-,16+,17-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.448 g/mol  logS: -2.15646  SlogP: 0.5559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15471  Sterimol/B1: 2.29562  Sterimol/B2: 3.62335  Sterimol/B3: 4.90461
  Sterimol/B4: 11.7807  Sterimol/L: 13.1826 
 
 Surface and Volume Properties
  Accessible surface: 654.352  Positive charged surface: 484.048  Negative charged surface: 170.304  Volume: 366.625
  Hydrophobic surface: 536.336  Hydrophilic surface: 118.016
 
 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


MMs01204007
COMGENEX-ZINC06771039