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ENAMINE-ZINC03069693

 MMsINC code: MMs01289557
Type: Neutral
Formula: C26H29NO7
SMILES:   O1c2c(C(=O)C=C1c1ccccc1)c(O)cc(OC(=O)C(NC(OC(C)(C)C)=O)C(CC)
C)c2
InChI:   InChI=1/C26H29NO7/c1-6-15(2)23(27-25(31)34-26(3,4)5)24(30)32-17-12-18(28)22-19(29)14-20(33-21(22)13-17)16-10-8-7-9-11-16/h7-15,23,28H,6H2,1-5H3,(H,27,31)/t15-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.518 g/mol  logS: -7.00969  SlogP: 4.8532  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0425426  Sterimol/B1: 2.10125  Sterimol/B2: 2.95992  Sterimol/B3: 6.64446
  Sterimol/B4: 8.14244  Sterimol/L: 21.8852 
 
 Surface and Volume Properties
  Accessible surface: 765.452  Positive charged surface: 469.203  Negative charged surface: 296.249  Volume: 444.25
  Hydrophobic surface: 544.138  Hydrophilic surface: 221.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.