MMsINC Database Search


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MMsINC code: MMs02348414

Type: Ionized
Formula: C₁₉H₂₁O₄-

SMILES:

O(C)c1cc(ccc1)C(C(C(=O)[O-])c1ccc(OC)cc1)CC

InChI:

InChI=1/C19H22O4/c1-4-17(14-6-5-7-16(12-14)23-3)18(19(20)21)13-8-10-15(22-2)11-9-13/h5-12,17-18H,4H2,1-3H3,(H,20,21)/p-1/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8497 kcal/mol

Physical Properties
Molecular Weight: 313.373 g/mol	logS: -4.51133	SlogP: 2.7311	Reactive groups: 0

Topological Properties
Globularity: 0.114353	Sterimol/B1: 2.13241	Sterimol/B2: 2.51848	Sterimol/B3: 5.5338
Sterimol/B4: 7.54772	Sterimol/L: 17.5469

Surface and Volume Properties
Accessible surface: 576.903	Positive charged surface: 391.498	Negative charged surface: 185.405	Volume: 316.75
Hydrophobic surface: 472.982	Hydrophilic surface: 103.921

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

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:

MMs02348413
NCID-ZINC01724400