MMsINC Database Search


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MMsINC code: MMs00063544

Type: Tautomer
Formula: C₁₈H₁₅NO₄

SMILES:

OC1(c2c(NC1=O)cccc2)/C(=C(\O)/c1ccccc1)/C(=O)C

InChI:

InChI=1/C18H15NO4/c1-11(20)15(16(21)12-7-3-2-4-8-12)18(23)13-9-5-6-10-14(13)19-17(18)22/h2-10,21,23H,1H3,(H,19,22)/b16-15+/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.817 kcal/mol

Physical Properties
Molecular Weight: 309.321 g/mol	logS: -3.80293	SlogP: 2.6961	Reactive groups: 1

Topological Properties
Globularity: 0.18284	Sterimol/B1: 2.5257	Sterimol/B2: 3.11131	Sterimol/B3: 4.76682
Sterimol/B4: 6.65448	Sterimol/L: 12.9019

Surface and Volume Properties
Accessible surface: 490.876	Positive charged surface: 272.613	Negative charged surface: 218.263	Volume: 280
Hydrophobic surface: 343.195	Hydrophilic surface: 147.681

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs00063540
ASINEX-ZINC00044233