MMsINC Database Search


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MMsINC code: MMs02132426

Type: Neutral
Formula: C₁₅H₁₆N₂O₄

SMILES:

o1nc(-c2ccccc2)c(CNC(=O)CCC(O)=O)c1C

InChI:

InChI=1/C15H16N2O4/c1-10-12(9-16-13(18)7-8-14(19)20)15(17-21-10)11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,16,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5087 kcal/mol

Physical Properties
Molecular Weight: 288.303 g/mol	logS: -2.64561	SlogP: 2.39742	Reactive groups: 0

Topological Properties
Globularity: 0.0542466	Sterimol/B1: 2.19565	Sterimol/B2: 3.33131	Sterimol/B3: 3.52986
Sterimol/B4: 9.84697	Sterimol/L: 15.5053

Surface and Volume Properties
Accessible surface: 532.785	Positive charged surface: 301.632	Negative charged surface: 231.153	Volume: 269.75
Hydrophobic surface: 361.451	Hydrophilic surface: 171.334

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

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Ions/Tautomers related molecules

MMs02132427
MAYBRIDGE-ZINC00105506