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MMsINC code: MMs01283133

Type: Neutral
Formula: C₂₀H₁₈N₂O₅

SMILES:

O=C1N(C(=O)CC1Nc1ccc(cc1)CC(O)=O)c1cc(ccc1)C(=O)C

InChI:

InChI=1/C20H18N2O5/c1-12(23)14-3-2-4-16(10-14)22-18(24)11-17(20(22)27)21-15-7-5-13(6-8-15)9-19(25)26/h2-8,10,17,21H,9,11H2,1H3,(H,25,26)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.814 kcal/mol

Physical Properties
Molecular Weight: 366.373 g/mol	logS: -3.83299	SlogP: 2.26027	Reactive groups: 0

Topological Properties
Globularity: 0.0718848	Sterimol/B1: 2.75626	Sterimol/B2: 3.31483	Sterimol/B3: 4.79116
Sterimol/B4: 8.10063	Sterimol/L: 17.2862

Surface and Volume Properties
Accessible surface: 625.683	Positive charged surface: 356.334	Negative charged surface: 269.35	Volume: 335.875
Hydrophobic surface: 408.779	Hydrophilic surface: 216.904

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs01283134
ENAMINE-ZINC02662432