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AURORAFEINCHEMIE-ZINC04073665

 MMsINC code: MMs00466517
Type: Ionized
Formula: C22H18N3O5-
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C1(N(CC3)C(=O)N(C1=O)c1ccccc1C(=O)[O-
])C
InChI:   InChI=1/C22H19N3O5/c1-22-18-13(15-11-12(30-2)7-8-16(15)23-18)9-10-24(22)21(29)25(20(22)28)17-6-4-3-5-14(17)19(26)27/h3-8,11,23H,9-10H2,1-2H3,(H,26,27)/p-1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.4373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.402 g/mol  logS: -4.75439  SlogP: 2.09157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161233  Sterimol/B1: 2.22682  Sterimol/B2: 3.19221  Sterimol/B3: 6.09562
  Sterimol/B4: 7.45869  Sterimol/L: 17.5785 
 
 Surface and Volume Properties
  Accessible surface: 614.679  Positive charged surface: 365.373  Negative charged surface: 244.236  Volume: 361.375
  Hydrophobic surface: 462.113  Hydrophilic surface: 152.566
 
 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:


MMs00466516
AURORAFEINCHEMIE-ZINC04073665