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MMsINC code: MMs03068376

Type: Ionized
Formula: C₂₀H₂₀NO₅-

SMILES:

O(CC)c1cc(ccc1OC)-c1[nH]c2c(cc(OC)cc2)c1CC(=O)[O-]

InChI:

InChI=1/C20H21NO5/c1-4-26-18-9-12(5-8-17(18)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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9015 kcal/mol

Physical Properties
Molecular Weight: 354.382 g/mol	logS: -4.83963	SlogP: 2.54317	Reactive groups: 0

Topological Properties
Globularity: 0.051133	Sterimol/B1: 2.47254	Sterimol/B2: 2.9924	Sterimol/B3: 4.23479
Sterimol/B4: 9.31917	Sterimol/L: 18.0633

Surface and Volume Properties
Accessible surface: 630.107	Positive charged surface: 428.161	Negative charged surface: 197.579	Volume: 339.25
Hydrophobic surface: 492.102	Hydrophilic surface: 138.005

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs03068375
PUBCHEM-ZINC03746322