MMsINC Database Search


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MMsINC code: MMs02395787

Type: Tautomer
Formula: C₁₄H₁₁NO₃

SMILES:

Oc1ccccc1C(=O)\C=C(\O)/c1ccncc1

InChI:

InChI=1/C14H11NO3/c16-12-4-2-1-3-11(12)14(18)9-13(17)10-5-7-15-8-6-10/h1-9,16-17H/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1958 kcal/mol

Physical Properties
Molecular Weight: 241.246 g/mol	logS: -2.0175	SlogP: 2.569	Reactive groups: 1

Topological Properties
Globularity: 0.06046	Sterimol/B1: 3.15896	Sterimol/B2: 3.18459	Sterimol/B3: 3.64049
Sterimol/B4: 5.08204	Sterimol/L: 13.7282

Surface and Volume Properties
Accessible surface: 441.79	Positive charged surface: 283.732	Negative charged surface: 158.058	Volume: 226.25
Hydrophobic surface: 332.147	Hydrophilic surface: 109.643

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

search links for this molecule:

Parent related molecule:

MMs02395783
NCID-ZINC04714863