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AURORAFEINCHEMIE-ZINC02156128

 MMsINC code: MMs00451854
Type: Ionized
Formula: C23H22NO6-
SMILES:   O1c2c(ccc(OC(C(=O)NC(C(=O)[O-])c3ccccc3)C)c2C)C(C)=C(C)C1=O
InChI:   InChI=1/C23H23NO6/c1-12-13(2)23(28)30-20-14(3)18(11-10-17(12)20)29-15(4)21(25)24-19(22(26)27)16-8-6-5-7-9-16/h5-11,15,19H,1-4H3,(H,24,25)(H,26,27)/p-1/t15-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.43 g/mol  logS: -5.85317  SlogP: 2.17762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685374  Sterimol/B1: 2.50463  Sterimol/B2: 4.02679  Sterimol/B3: 5.3312
  Sterimol/B4: 6.63039  Sterimol/L: 19.056 
 
 Surface and Volume Properties
  Accessible surface: 674.135  Positive charged surface: 381.654  Negative charged surface: 292.481  Volume: 385.75
  Hydrophobic surface: 497.991  Hydrophilic surface: 176.144
 
 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:


MMs00451853
AURORAFEINCHEMIE-ZINC02156128