MMsINC Database Search


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MMsINC code: MMs01483945

Type: Neutral
Formula: C₁₈H₁₆N₂O₅

SMILES:

o1cccc1CNC(=O)COC(=O)c1c(noc1C)-c1ccccc1

InChI:

InChI=1/C18H16N2O5/c1-12-16(17(20-25-12)13-6-3-2-4-7-13)18(22)24-11-15(21)19-10-14-8-5-9-23-14/h2-9H,10-11H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9201 kcal/mol

Physical Properties
Molecular Weight: 340.335 g/mol	logS: -4.81357	SlogP: 2.98262	Reactive groups: 0

Topological Properties
Globularity: 0.0325022	Sterimol/B1: 2.22124	Sterimol/B2: 3.40286	Sterimol/B3: 3.66921
Sterimol/B4: 10.3354	Sterimol/L: 17.2505

Surface and Volume Properties
Accessible surface: 615.238	Positive charged surface: 315.533	Negative charged surface: 299.706	Volume: 313.125
Hydrophobic surface: 484.543	Hydrophilic surface: 130.695

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