MMsINC Database Search


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MMsINC code: MMs00817002

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

o1cccc1CNC(CC(O)=O)C(=O)Nc1c2c(ccc1)cccc2

InChI:

InChI=1/C19H18N2O4/c22-18(23)11-17(20-12-14-7-4-10-25-14)19(24)21-16-9-3-6-13-5-1-2-8-15(13)16/h1-10,17,20H,11-12H2,(H,21,24)(H,22,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6914 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -4.62902	SlogP: 3.2708	Reactive groups: 0

Topological Properties
Globularity: 0.112442	Sterimol/B1: 3.11451	Sterimol/B2: 3.36654	Sterimol/B3: 6.13313
Sterimol/B4: 6.66067	Sterimol/L: 17.5586

Surface and Volume Properties
Accessible surface: 590.151	Positive charged surface: 316.162	Negative charged surface: 264.175	Volume: 317.5
Hydrophobic surface: 461.812	Hydrophilic surface: 128.339

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

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Ions/Tautomers related molecules: no related molecules available.