MMsINC Database Search


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MMsINC code: MMs01051049

Type: Neutral
Formula: C₂₀H₁₈N₂O₆

SMILES:

O=C1N(Cc2c1cccc2)CC(=O)Nc1cc(ccc1C(OC)=O)C(OC)=O

InChI:

InChI=1/C20H18N2O6/c1-27-19(25)12-7-8-15(20(26)28-2)16(9-12)21-17(23)11-22-10-13-5-3-4-6-14(13)18(22)24/h3-9H,10-11H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.02 kcal/mol

Physical Properties
Molecular Weight: 382.372 g/mol	logS: -4.30731	SlogP: 2.1207	Reactive groups: 0

Topological Properties
Globularity: 0.0678731	Sterimol/B1: 1.969	Sterimol/B2: 3.79335	Sterimol/B3: 4.09325
Sterimol/B4: 11.9388	Sterimol/L: 15.8186

Surface and Volume Properties
Accessible surface: 654.342	Positive charged surface: 452.486	Negative charged surface: 201.856	Volume: 346.875
Hydrophobic surface: 502.449	Hydrophilic surface: 151.893

Pharmacophoric Properties
Hydrogen bond donors: 1	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.