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MMsINC code: MMs03511583

Type: Ionized
Formula: C₂₀H₂₀NO₄-

SMILES:

O(C)c1cc(cc(OC)c1)C(CC(=O)[O-])c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C20H21NO4/c1-21-12-18(16-6-4-5-7-19(16)21)17(11-20(22)23)13-8-14(24-2)10-15(9-13)25-3/h4-10,12,17H,11H2,1-3H3,(H,22,23)/p-1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1259 kcal/mol

Physical Properties
Molecular Weight: 338.383 g/mol	logS: -3.48525	SlogP: 2.8266	Reactive groups: 0

Topological Properties
Globularity: 0.298496	Sterimol/B1: 2.90105	Sterimol/B2: 4.00386	Sterimol/B3: 6.9417
Sterimol/B4: 7.71906	Sterimol/L: 13.632

Surface and Volume Properties
Accessible surface: 594.489	Positive charged surface: 406.968	Negative charged surface: 183.596	Volume: 331.375
Hydrophobic surface: 484.766	Hydrophilic surface: 109.723

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03511582
PUBCHEM-ZINC06045095