MMsINC Database Search


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MMsINC code: MMs00704581

Type: Neutral
Formula: C₂₀H₁₈N₂O₄

SMILES:

OC1(c2c(N(CC(OCC)=O)C1=O)cccc2)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H18N2O4/c1-2-26-18(23)12-22-17-10-6-4-8-14(17)20(25,19(22)24)15-11-21-16-9-5-3-7-13(15)16/h3-11,21,25H,2,12H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.558 kcal/mol

Physical Properties
Molecular Weight: 350.374 g/mol	logS: -4.19402	SlogP: 2.625	Reactive groups: 1

Topological Properties
Globularity: 0.24545	Sterimol/B1: 4.3545	Sterimol/B2: 4.59426	Sterimol/B3: 4.8775
Sterimol/B4: 6.4205	Sterimol/L: 13.5959

Surface and Volume Properties
Accessible surface: 578.026	Positive charged surface: 348.721	Negative charged surface: 226.323	Volume: 328.5
Hydrophobic surface: 420.375	Hydrophilic surface: 157.651

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.