MMsINC Database Search


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MMsINC code: MMs01296456

Type: Tautomer
Formula: C₂₀H₁₅NO₃

SMILES:

Oc1c2c(c3n(c(C)c(c3c1)C(O)=O)-c1ccccc1)cccc2

InChI:

InChI=1/C20H15NO3/c1-12-18(20(23)24)16-11-17(22)14-9-5-6-10-15(14)19(16)21(12)13-7-3-2-4-8-13/h2-11,22H,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.559 kcal/mol

Physical Properties
Molecular Weight: 317.344 g/mol	logS: -5.19137	SlogP: 4.49592	Reactive groups: 0

Topological Properties
Globularity: 0.0875543	Sterimol/B1: 3.16867	Sterimol/B2: 3.55901	Sterimol/B3: 3.89791
Sterimol/B4: 9.05114	Sterimol/L: 13.0228

Surface and Volume Properties
Accessible surface: 532.223	Positive charged surface: 275.897	Negative charged surface: 240.534	Volume: 298
Hydrophobic surface: 394.666	Hydrophilic surface: 137.557

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

MMs01296455
ENAMINE-ZINC03177830