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MMsINC code: MMs03068377

Type: Neutral
Formula: C₂₀H₂₁NO₅

SMILES:

O(CC)c1ccc(cc1OC)-c1[nH]c2c(cc(OC)cc2)c1CC(O)=O

InChI:

InChI=1/C20H21NO5/c1-4-26-17-8-5-12(9-18(17)25-3)20-15(11-19(22)23)14-10-13(24-2)6-7-16(14)21-20/h5-10,21H,4,11H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6107 kcal/mol

Physical Properties
Molecular Weight: 355.39 g/mol	logS: -4.57918	SlogP: 3.87787	Reactive groups: 0

Topological Properties
Globularity: 0.0681091	Sterimol/B1: 2.6636	Sterimol/B2: 4.48014	Sterimol/B3: 5.41496
Sterimol/B4: 6.29923	Sterimol/L: 19.087

Surface and Volume Properties
Accessible surface: 629.812	Positive charged surface: 449.413	Negative charged surface: 176.678	Volume: 340.125
Hydrophobic surface: 473.821	Hydrophilic surface: 155.991

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

MMs03068378
PUBCHEM-ZINC03746325