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CHEMSTAR-ZINC04016721

 MMsINC code: MMs01087675
Type: Neutral
Formula: C25H32N2O6
SMILES:   O(C(=O)C)C1C2(C3N(CCC34C(N(c3cc(OC)ccc34)C)C1(O)C(OC)=O)CC=C
2)CC
InChI:   InChI=1/C25H32N2O6/c1-6-23-10-7-12-27-13-11-24(19(23)27)17-9-8-16(31-4)14-18(17)26(3)20(24)25(30,22(29)32-5)21(23)33-15(2)28/h7-10,14,19-21,30H,6,11-13H2,1-5H3/t19-,20+,21-,23-,24-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.539 g/mol  logS: -3.44229  SlogP: 1.6413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.281305  Sterimol/B1: 2.12659  Sterimol/B2: 2.45589  Sterimol/B3: 7.8106
  Sterimol/B4: 9.31623  Sterimol/L: 17.2091 
 
 Surface and Volume Properties
  Accessible surface: 672.62  Positive charged surface: 524.733  Negative charged surface: 147.887  Volume: 435
  Hydrophobic surface: 567.295  Hydrophilic surface: 105.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01087676
CHEMSTAR-ZINC04016721