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IBS-ZINC02157048

 MMsINC code: MMs01796958
Type: Ionized
Formula: C24H26NO6-
SMILES:   O1c2c(cc3c(oc(C)c3C)c2)C(C)=C(CC(=O)NCC2CCC(CC2)C(=O)[O-])C1
=O
InChI:   InChI=1/C24H27NO6/c1-12-14(3)30-20-10-21-18(8-17(12)20)13(2)19(24(29)31-21)9-22(26)25-11-15-4-6-16(7-5-15)23(27)28/h8,10,15-16H,4-7,9,11H2,1-3H3,(H,25,26)(H,27,28)/p-1/t15-,16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.473 g/mol  logS: -6.12969  SlogP: 2.80474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350458  Sterimol/B1: 2.78223  Sterimol/B2: 3.50696  Sterimol/B3: 4.12336
  Sterimol/B4: 6.22603  Sterimol/L: 22.4077 
 
 Surface and Volume Properties
  Accessible surface: 699.925  Positive charged surface: 440.828  Negative charged surface: 253.916  Volume: 400.25
  Hydrophobic surface: 530.227  Hydrophilic surface: 169.698
 
 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:


MMs01796957
IBS-ZINC02157048