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MMsINC code: MMs02177492

Type: Ionized
Formula: C₁₉H₁₉O₅-

SMILES:

O(C)c1ccc(cc1)C(C(=O)c1ccc(OC)cc1)CCC(=O)[O-]

InChI:

InChI=1/C19H20O5/c1-23-15-7-3-13(4-8-15)17(11-12-18(20)21)19(22)14-5-9-16(24-2)10-6-14/h3-10,17H,11-12H2,1-2H3,(H,20,21)/p-1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4571 kcal/mol

Physical Properties
Molecular Weight: 327.356 g/mol	logS: -3.83446	SlogP: 2.2004	Reactive groups: 0

Topological Properties
Globularity: 0.0955089	Sterimol/B1: 2.19772	Sterimol/B2: 3.81112	Sterimol/B3: 4.0778
Sterimol/B4: 9.81423	Sterimol/L: 16.6788

Surface and Volume Properties
Accessible surface: 590.201	Positive charged surface: 372.773	Negative charged surface: 217.428	Volume: 319.125
Hydrophobic surface: 456.018	Hydrophilic surface: 134.183

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs02177491
MDPI-ZINC03844240