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MMsINC code: MMs03207187

Type: Tautomer
Formula: C₂₀H₂₀N₂O₄

SMILES:

OC=1N(N(C(=O)C=1C\C=C(\CO)/C)c1ccc(O)cc1)c1ccccc1

InChI:

InChI=1/C20H20N2O4/c1-14(13-23)7-12-18-19(25)21(15-5-3-2-4-6-15)22(20(18)26)16-8-10-17(24)11-9-16/h2-11,23-25H,12-13H2,1H3/b14-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.021 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -3.3122	SlogP: 3.2587	Reactive groups: 0

Topological Properties
Globularity: 0.0977313	Sterimol/B1: 2.35239	Sterimol/B2: 4.91711	Sterimol/B3: 5.49969
Sterimol/B4: 6.26065	Sterimol/L: 14.704

Surface and Volume Properties
Accessible surface: 605.614	Positive charged surface: 384.21	Negative charged surface: 221.404	Volume: 335
Hydrophobic surface: 433.815	Hydrophilic surface: 171.799

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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:

MMs03207185
PUBCHEM-ZINC05132220