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AURORAFEINCHEMIE-ZINC02095978

 MMsINC code: MMs00449670
Type: Ionized
Formula: C23H22NO6-
SMILES:   O1c2c(ccc(OCC(=O)NC(C(=O)[O-])c3ccccc3)c2C)C(=CC1=O)CCC
InChI:   InChI=1/C23H23NO6/c1-3-7-16-12-20(26)30-22-14(2)18(11-10-17(16)22)29-13-19(25)24-21(23(27)28)15-8-5-4-6-9-15/h4-6,8-12,21H,3,7,13H2,1-2H3,(H,24,25)(H,27,28)/p-1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.43 g/mol  logS: -6.53945  SlogP: 2.17922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543044  Sterimol/B1: 2.18093  Sterimol/B2: 4.16607  Sterimol/B3: 5.01219
  Sterimol/B4: 8.63688  Sterimol/L: 18.9421 
 
 Surface and Volume Properties
  Accessible surface: 700.971  Positive charged surface: 399.004  Negative charged surface: 301.967  Volume: 384.375
  Hydrophobic surface: 493.617  Hydrophilic surface: 207.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00449669
AURORAFEINCHEMIE-ZINC02095978