MMsINC Database Search


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MMsINC code: MMs02194835

Type: Neutral
Formula: C₁₅H₁₄N₂O₄

SMILES:

O(C(=O)c1nc(ccc1)C(OCC)=O)c1ccc(nc1)C

InChI:

InChI=1/C15H14N2O4/c1-3-20-14(18)12-5-4-6-13(17-12)15(19)21-11-8-7-10(2)16-9-11/h4-9H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7956 kcal/mol

Physical Properties
Molecular Weight: 286.287 g/mol	logS: -2.31083	SlogP: 2.18092	Reactive groups: 0

Topological Properties
Globularity: 0.039688	Sterimol/B1: 2.23902	Sterimol/B2: 3.40356	Sterimol/B3: 3.64015
Sterimol/B4: 9.62413	Sterimol/L: 15.4298

Surface and Volume Properties
Accessible surface: 552.643	Positive charged surface: 348.382	Negative charged surface: 204.261	Volume: 266
Hydrophobic surface: 416.233	Hydrophilic surface: 136.41

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.