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AURORAFEINCHEMIE-ZINC02157669

 MMsINC code: MMs00451895
Type: Ionized
Formula: C22H24NO6-
SMILES:   O1c2c(cc3c(occ3C)c2)C(C)=C(CCC(=O)NC(C(CC)C)C(=O)[O-])C1=O
InChI:   InChI=1/C22H25NO6/c1-5-11(2)20(21(25)26)23-19(24)7-6-14-13(4)16-8-15-12(3)10-28-17(15)9-18(16)29-22(14)27/h8-11,20H,5-7H2,1-4H3,(H,23,24)(H,25,26)/p-1/t11-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.435 g/mol  logS: -6.15546  SlogP: 2.49472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475967  Sterimol/B1: 2.13097  Sterimol/B2: 3.16399  Sterimol/B3: 4.6584
  Sterimol/B4: 7.48726  Sterimol/L: 19.3315 
 
 Surface and Volume Properties
  Accessible surface: 673.704  Positive charged surface: 386.805  Negative charged surface: 281.695  Volume: 379.125
  Hydrophobic surface: 460.743  Hydrophilic surface: 212.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00451894
AURORAFEINCHEMIE-ZINC02157669