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MMsINC code: MMs03485799

Type: Neutral
Formula: C₂₀H₁₈N₂O₄

SMILES:

O(C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NC(C(O)=O)C

InChI:

InChI=1/C20H18N2O4/c1-12(20(24)25)21-19(23)16-11-18(13-7-9-14(26-2)10-8-13)22-17-6-4-3-5-15(16)17/h3-12H,1-2H3,(H,21,23)(H,24,25)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.222 kcal/mol

Physical Properties
Molecular Weight: 350.374 g/mol	logS: -4.88816	SlogP: 3.1133	Reactive groups: 0

Topological Properties
Globularity: 0.0254101	Sterimol/B1: 2.17564	Sterimol/B2: 3.88249	Sterimol/B3: 4.35595
Sterimol/B4: 10.1177	Sterimol/L: 15.3568

Surface and Volume Properties
Accessible surface: 619.477	Positive charged surface: 364.874	Negative charged surface: 242.533	Volume: 328.875
Hydrophobic surface: 450.662	Hydrophilic surface: 168.815

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

MMs03485800
PUBCHEM-ZINC06007554