MMsINC Database Search


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MMsINC code: MMs01658453

Type: Neutral
Formula: C₂₀H₁₈N₂O₅

SMILES:

O(C(=O)c1c2c([nH]c1)cccc2)CC(=O)Nc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C20H18N2O5/c1-2-26-19(24)13-7-9-14(10-8-13)22-18(23)12-27-20(25)16-11-21-17-6-4-3-5-15(16)17/h3-11,21H,2,12H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3079 kcal/mol

Physical Properties
Molecular Weight: 366.373 g/mol	logS: -4.76188	SlogP: 3.1401	Reactive groups: 0

Topological Properties
Globularity: 0.00933724	Sterimol/B1: 2.52767	Sterimol/B2: 3.70489	Sterimol/B3: 4.04798
Sterimol/B4: 4.46375	Sterimol/L: 23.5938

Surface and Volume Properties
Accessible surface: 672.895	Positive charged surface: 397.465	Negative charged surface: 269.75	Volume: 339
Hydrophobic surface: 478.818	Hydrophilic surface: 194.077

Pharmacophoric Properties
Hydrogen bond donors: 2	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.