MMsINC Database Search


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MMsINC code: MMs00063543

Type: Tautomer
Formula: C₁₈H₁₅NO₄

SMILES:

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

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/h2-10,20,23H,1H3,(H,19,22)/b15-11+/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.912 kcal/mol

Physical Properties
Molecular Weight: 309.321 g/mol	logS: -3.80293	SlogP: 2.8527	Reactive groups: 1

Topological Properties
Globularity: 0.11178	Sterimol/B1: 2.60078	Sterimol/B2: 2.7624	Sterimol/B3: 5.39618
Sterimol/B4: 5.85729	Sterimol/L: 15.0653

Surface and Volume Properties
Accessible surface: 498.811	Positive charged surface: 257.766	Negative charged surface: 241.045	Volume: 284.125
Hydrophobic surface: 359.976	Hydrophilic surface: 138.835

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