MMsINC Database Search


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MMsINC code: MMs00670020

Type: Neutral
Formula: C₁₉H₁₅NO₆

SMILES:

O=C1N(CC(OCc2ccc(cc2)C(OC)=O)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C19H15NO6/c1-25-19(24)13-8-6-12(7-9-13)11-26-16(21)10-20-17(22)14-4-2-3-5-15(14)18(20)23/h2-9H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9033 kcal/mol

Physical Properties
Molecular Weight: 353.33 g/mol	logS: -4.49253	SlogP: 2.079	Reactive groups: 1

Topological Properties
Globularity: 0.0215351	Sterimol/B1: 2.85554	Sterimol/B2: 3.34323	Sterimol/B3: 3.75155
Sterimol/B4: 4.64264	Sterimol/L: 20.9317

Surface and Volume Properties
Accessible surface: 621.781	Positive charged surface: 372.96	Negative charged surface: 248.821	Volume: 318
Hydrophobic surface: 457.102	Hydrophilic surface: 164.679

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.