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MMsINC code: MMs03068107

Type: Ionized
Formula: C₂₀H₂₀NO₄-

SMILES:

O(CC)c1cc(ccc1)-c1[nH]c2c(cc(OC)cc2C)c1CC(=O)[O-]

InChI:

InChI=1/C20H21NO4/c1-4-25-14-7-5-6-13(9-14)20-17(11-18(22)23)16-10-15(24-3)8-12(2)19(16)21-20/h5-10,21H,4,11H2,1-3H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7074 kcal/mol

Physical Properties
Molecular Weight: 338.383 g/mol	logS: -4.94972	SlogP: 2.84299	Reactive groups: 0

Topological Properties
Globularity: 0.055564	Sterimol/B1: 2.53717	Sterimol/B2: 4.55852	Sterimol/B3: 4.9425
Sterimol/B4: 6.05411	Sterimol/L: 18.31

Surface and Volume Properties
Accessible surface: 611.007	Positive charged surface: 389.265	Negative charged surface: 216.881	Volume: 332.25
Hydrophobic surface: 487.074	Hydrophilic surface: 123.933

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs03068106
PUBCHEM-ZINC03745944