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COMGENEX-ZINC06771327

 MMsINC code: MMs01204284
Type: Neutral
Formula: C21H31FN2O5
SMILES:   Fc1cc(ccc1)COC1(CC(OCC=C)C(O)C(O)C1)C(=O)NCCN(C)C
InChI:   InChI=1/C21H31FN2O5/c1-4-10-28-18-13-21(12-17(25)19(18)26,20(27)23-8-9-24(2)3)29-14-15-6-5-7-16(22)11-15/h4-7,11,17-19,25-26H,1,8-10,12-14H2,2-3H3,(H,23,27)/t17-,18+,19-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.22 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.486 g/mol  logS: -2.65269  SlogP: 1.1121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171431  Sterimol/B1: 2.38624  Sterimol/B2: 3.73561  Sterimol/B3: 5.75386
  Sterimol/B4: 11.5764  Sterimol/L: 16.1951 
 
 Surface and Volume Properties
  Accessible surface: 716.44  Positive charged surface: 496.174  Negative charged surface: 220.266  Volume: 399.125
  Hydrophobic surface: 540.348  Hydrophilic surface: 176.092
 
 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


MMs01204285
COMGENEX-ZINC06771327