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MMsINC code: MMs03906992

Type: Ionized
Formula: C₂₁H₂₀NO₄-

SMILES:

O1c2c(cc(cc2)C)/C(=N\C(CC)C(=O)[O-])/C=C1c1ccc(OC)cc1

InChI:

InChI=1/C21H21NO4/c1-4-17(21(23)24)22-18-12-20(14-6-8-15(25-3)9-7-14)26-19-10-5-13(2)11-16(18)19/h5-12,17H,4H2,1-3H3,(H,23,24)/p-1/b22-18-/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.582 kcal/mol

Physical Properties
Molecular Weight: 350.394 g/mol	logS: -5.95283	SlogP: 2.75472	Reactive groups: 0

Topological Properties
Globularity: 0.0545139	Sterimol/B1: 2.11886	Sterimol/B2: 2.50093	Sterimol/B3: 6.05391
Sterimol/B4: 9.25761	Sterimol/L: 17.0891

Surface and Volume Properties
Accessible surface: 627.196	Positive charged surface: 390.033	Negative charged surface: 237.163	Volume: 343.25
Hydrophobic surface: 517.851	Hydrophilic surface: 109.345

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:

MMs03906991
PUBCHEM-ZINC06933856