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MMsINC code: MMs03070282

Type: Ionized
Formula: C₂₀H₂₀NO₄-

SMILES:

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

InChI:

InChI=1/C20H21NO4/c1-4-25-17-8-6-13(10-18(17)24-3)20-15(11-19(22)23)14-9-12(2)5-7-16(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)=72.1082 kcal/mol

Physical Properties
Molecular Weight: 338.383 g/mol	logS: -5.26317	SlogP: 2.84299	Reactive groups: 0

Topological Properties
Globularity: 0.0537	Sterimol/B1: 2.93873	Sterimol/B2: 3.70176	Sterimol/B3: 4.53367
Sterimol/B4: 5.90896	Sterimol/L: 17.9081

Surface and Volume Properties
Accessible surface: 598.682	Positive charged surface: 380.719	Negative charged surface: 212.546	Volume: 331
Hydrophobic surface: 477.768	Hydrophilic surface: 120.914

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:

MMs03070281
PUBCHEM-ZINC03752537