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AURORAFEINCHEMIE-ZINC02100109

 MMsINC code: MMs00449870
Type: Ionized
Formula: C22H28NO6-
SMILES:   O1c2c(ccc(OC(C(=O)NC(C(=O)[O-])C)C)c2)C(C)=C(CCCCCC)C1=O
InChI:   InChI=1/C22H29NO6/c1-5-6-7-8-9-18-13(2)17-11-10-16(12-19(17)29-22(18)27)28-15(4)20(24)23-14(3)21(25)26/h10-12,14-15H,5-9H2,1-4H3,(H,23,24)(H,25,26)/p-1/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.467 g/mol  logS: -6.82811  SlogP: 2.3714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539251  Sterimol/B1: 3.50171  Sterimol/B2: 3.79709  Sterimol/B3: 4.90268
  Sterimol/B4: 7.48391  Sterimol/L: 21.6103 
 
 Surface and Volume Properties
  Accessible surface: 731.769  Positive charged surface: 455.993  Negative charged surface: 275.777  Volume: 393.625
  Hydrophobic surface: 493.263  Hydrophilic surface: 238.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00449869
AURORAFEINCHEMIE-ZINC02100109