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IBS-ZINC02099121

 MMsINC code: MMs01784482
Type: Ionized
Formula: C22H24NO6-
SMILES:   O1c2c(cc3c(occ3C)c2C)C(C)=C(CCC(=O)NC(CCC)C(=O)[O-])C1=O
InChI:   InChI=1/C22H25NO6/c1-5-6-17(21(25)26)23-18(24)8-7-14-12(3)16-9-15-11(2)10-28-19(15)13(4)20(16)29-22(14)27/h9-10,17H,5-8H2,1-4H3,(H,23,24)(H,25,26)/p-1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.435 g/mol  logS: -6.11416  SlogP: 2.55714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356033  Sterimol/B1: 3.30587  Sterimol/B2: 3.64411  Sterimol/B3: 4.41664
  Sterimol/B4: 6.88409  Sterimol/L: 19.8389 
 
 Surface and Volume Properties
  Accessible surface: 683.161  Positive charged surface: 409.495  Negative charged surface: 267.885  Volume: 377.875
  Hydrophobic surface: 490.318  Hydrophilic surface: 192.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01784481
IBS-ZINC02099121