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IBS-ZINC02107340

 MMsINC code: MMs01786702
Type: Ionized
Formula: C22H20NO6-
SMILES:   O1c2c(ccc(O)c2C)C(C)=C(CCC(=O)NC(C(=O)[O-])c2ccccc2)C1=O
InChI:   InChI=1/C22H21NO6/c1-12-15-8-10-17(24)13(2)20(15)29-22(28)16(12)9-11-18(25)23-19(21(26)27)14-6-4-3-5-7-14/h3-8,10,19,24H,9,11H2,1-2H3,(H,23,25)(H,26,27)/p-1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.403 g/mol  logS: -4.87011  SlogP: 1.87622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533612  Sterimol/B1: 2.18819  Sterimol/B2: 3.08273  Sterimol/B3: 5.06152
  Sterimol/B4: 7.20179  Sterimol/L: 18.4374 
 
 Surface and Volume Properties
  Accessible surface: 662.112  Positive charged surface: 362.086  Negative charged surface: 300.026  Volume: 367.375
  Hydrophobic surface: 459.341  Hydrophilic surface: 202.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01786701
IBS-ZINC02107340