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MMsINC code: MMs00169158

Type: Neutral
Formula: C₂₀H₁₈N₂O₅

SMILES:

O1c2cc(ccc2OC1)C1N(N=C(C1)c1ccccc1)C(=O)CCC(O)=O

InChI:

InChI=1/C20H18N2O5/c23-19(8-9-20(24)25)22-16(11-15(21-22)13-4-2-1-3-5-13)14-6-7-17-18(10-14)27-12-26-17/h1-7,10,16H,8-9,11-12H2,(H,24,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.457 kcal/mol

Physical Properties
Molecular Weight: 366.373 g/mol	logS: -3.4765	SlogP: 3.0533	Reactive groups: 0

Topological Properties
Globularity: 0.0980648	Sterimol/B1: 3.37105	Sterimol/B2: 3.61972	Sterimol/B3: 4.40709
Sterimol/B4: 11.1133	Sterimol/L: 16.2912

Surface and Volume Properties
Accessible surface: 631.199	Positive charged surface: 394.331	Negative charged surface: 236.868	Volume: 336.5
Hydrophobic surface: 442.554	Hydrophilic surface: 188.645

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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

MMs00169159
ASINEX-ZINC00798803