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IBS-ZINC02121047

 MMsINC code: MMs01790205
Type: Neutral
Formula: C22H21NO7
SMILES:   O1c2c(ccc(OC)c2C)C(C)=C(CC(=O)NC(C(O)=O)c2ccc(O)cc2)C1=O
InChI:   InChI=1/C22H21NO7/c1-11-15-8-9-17(29-3)12(2)20(15)30-22(28)16(11)10-18(25)23-19(21(26)27)13-4-6-14(24)7-5-13/h4-9,19,24H,10H2,1-3H3,(H,23,25)(H,26,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.41 g/mol  logS: -4.77812  SlogP: 2.82942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550445  Sterimol/B1: 2.1745  Sterimol/B2: 2.48647  Sterimol/B3: 5.40579
  Sterimol/B4: 6.88304  Sterimol/L: 21.028 
 
 Surface and Volume Properties
  Accessible surface: 670.05  Positive charged surface: 427.199  Negative charged surface: 242.851  Volume: 372.25
  Hydrophobic surface: 462.476  Hydrophilic surface: 207.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01790206
IBS-ZINC02121047