MMsINC Database Search


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MMsINC code: MMs01227855

Type: Tautomer
Formula: C₁₉H₁₅NO₃

SMILES:

OC(=O)c1ccccc1NC(=O)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C19H15NO3/c21-18(20-17-11-4-3-10-16(17)19(22)23)12-14-8-5-7-13-6-1-2-9-15(13)14/h1-11H,12H2,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.442 kcal/mol

Physical Properties
Molecular Weight: 305.333 g/mol	logS: -5.26362	SlogP: 3.71917	Reactive groups: 0

Topological Properties
Globularity: 0.102108	Sterimol/B1: 2.60612	Sterimol/B2: 2.89496	Sterimol/B3: 4.61387
Sterimol/B4: 6.48535	Sterimol/L: 14.787

Surface and Volume Properties
Accessible surface: 545.364	Positive charged surface: 299.753	Negative charged surface: 236.769	Volume: 290.5
Hydrophobic surface: 433.154	Hydrophilic surface: 112.21

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

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Parent related molecule:

MMs01227854
ENAMINE-ZINC00264412