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CHEMBLOCK-ZINC00718953

MMsINC code: MMs00508579

Type: Tautomer
Formula: C₂₂H₁₈N₂O₅

SMILES:

o1cccc1CN1C(\C(=C(/O)\c2ccc(OC)cc2)\C(=O)C1=O)c1cccnc1

InChI:

InChI=1/C22H18N2O5/c1-28-16-8-6-14(7-9-16)20(25)18-19(15-4-2-10-23-12-15)24(22(27)21(18)26)13-17-5-3-11-29-17/h2-12,19,25H,13H2,1H3/b20-18-/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.238 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 390.395 g/mol	logS: -4.17431	SlogP: 3.667	Reactive groups: 1

Topological Properties
Globularity: 0.227916	Sterimol/B1: 3.78559	Sterimol/B2: 4.10582	Sterimol/B3: 6.02128
Sterimol/B4: 6.79569	Sterimol/L: 15.871

Surface and Volume Properties
Accessible surface: 602.61	Positive charged surface: 364.346	Negative charged surface: 238.265	Volume: 357.75
Hydrophobic surface: 452.792	Hydrophilic surface: 149.818

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	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:

MMs00508577
CHEMBLOCK-ZINC00718953