MMsINC Database Search


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MMsINC code: MMs01713907

Type: Neutral
Formula: C₂₀H₁₈N₂O₅

SMILES:

O1CCC2(NC(=O)N(Cc3ccc(cc3)C(OC)=O)C2=O)c2c1cccc2

InChI:

InChI=1/C20H18N2O5/c1-26-17(23)14-8-6-13(7-9-14)12-22-18(24)20(21-19(22)25)10-11-27-16-5-3-2-4-15(16)20/h2-9H,10-12H2,1H3,(H,21,25)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3171 kcal/mol

Physical Properties
Molecular Weight: 366.373 g/mol	logS: -4.35301	SlogP: 2.7809	Reactive groups: 0

Topological Properties
Globularity: 0.0781036	Sterimol/B1: 2.82399	Sterimol/B2: 3.70337	Sterimol/B3: 4.94088
Sterimol/B4: 6.06255	Sterimol/L: 18.3556

Surface and Volume Properties
Accessible surface: 596.943	Positive charged surface: 383.58	Negative charged surface: 213.363	Volume: 330.625
Hydrophobic surface: 466.675	Hydrophilic surface: 130.268

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.