MMsINC Database Search


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MMsINC code: MMs01049914

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

o1cccc1-c1n(CC(=O)NC(C)c2ccccc2)c(cc1)C(OC)=O

InChI:

InChI=1/C20H20N2O4/c1-14(15-7-4-3-5-8-15)21-19(23)13-22-16(18-9-6-12-26-18)10-11-17(22)20(24)25-2/h3-12,14H,13H2,1-2H3,(H,21,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6698 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -4.48707	SlogP: 3.774	Reactive groups: 0

Topological Properties
Globularity: 0.0954804	Sterimol/B1: 2.46475	Sterimol/B2: 3.7089	Sterimol/B3: 5.15285
Sterimol/B4: 8.85941	Sterimol/L: 15.416

Surface and Volume Properties
Accessible surface: 622.916	Positive charged surface: 368.422	Negative charged surface: 254.495	Volume: 340.75
Hydrophobic surface: 542.33	Hydrophilic surface: 80.586

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.