MMsINC Database Search


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MMsINC code: MMs02798187

Type: Neutral
Formula: C₁₄H₁₄N₂O₄

SMILES:

o1cccc1CNC(=O)C(OC(=O)C)c1ccncc1

InChI:

InChI=1/C14H14N2O4/c1-10(17)20-13(11-4-6-15-7-5-11)14(18)16-9-12-3-2-8-19-12/h2-8,13H,9H2,1H3,(H,16,18)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8062 kcal/mol

Physical Properties
Molecular Weight: 274.276 g/mol	logS: -2.20787	SlogP: 1.9571	Reactive groups: 0

Topological Properties
Globularity: 0.111292	Sterimol/B1: 2.36307	Sterimol/B2: 3.45924	Sterimol/B3: 3.55151
Sterimol/B4: 8.05443	Sterimol/L: 14.454

Surface and Volume Properties
Accessible surface: 523.836	Positive charged surface: 317.374	Negative charged surface: 206.462	Volume: 255.25
Hydrophobic surface: 422.728	Hydrophilic surface: 101.108

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.