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MMsINC code: MMs00915658

Type: Neutral
Formula: C₂₀H₁₈N₂O₅

SMILES:

O1CCOc2c1cc(NC(=O)Cc1c3c(n(C)c1C(O)=O)cccc3)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6855 kcal/mol

Physical Properties
Molecular Weight: 366.373 g/mol	logS: -3.97217	SlogP: 3.18807	Reactive groups: 0

Topological Properties
Globularity: 0.0777758	Sterimol/B1: 2.74709	Sterimol/B2: 4.31393	Sterimol/B3: 4.97618
Sterimol/B4: 7.35379	Sterimol/L: 16.8359

Surface and Volume Properties
Accessible surface: 611.48	Positive charged surface: 416.238	Negative charged surface: 191.905	Volume: 333
Hydrophobic surface: 477.302	Hydrophilic surface: 134.178

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

MMs00915659
CHEMDIV-ZINC03660278