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IBS-ZINC02726691

 MMsINC code: MMs01870072
Type: Ionized
Formula: C24H20NO6-
SMILES:   O1c2c(cc3c(occ3-c3ccc(cc3)C)c2)C(C)=C(CC(=O)NCCC(=O)[O-])C1=
O
InChI:   InChI=1/C24H21NO6/c1-13-3-5-15(6-4-13)19-12-30-20-11-21-16(9-18(19)20)14(2)17(24(29)31-21)10-22(26)25-8-7-23(27)28/h3-6,9,11-12H,7-8,10H2,1-2H3,(H,25,26)(H,27,28)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.425 g/mol  logS: -7.64932  SlogP: 2.74702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033715  Sterimol/B1: 2.33665  Sterimol/B2: 3.19722  Sterimol/B3: 4.17704
  Sterimol/B4: 9.87903  Sterimol/L: 19.3493 
 
 Surface and Volume Properties
  Accessible surface: 704.112  Positive charged surface: 386.669  Negative charged surface: 312.258  Volume: 386.75
  Hydrophobic surface: 494.469  Hydrophilic surface: 209.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs01870071
IBS-ZINC02726691