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MMsINC code: MMs02253989

Type: Ionized
Formula: C₁₉H₁₈O₄-2

SMILES:

O=C([O-])C(C(Cc1ccccc1)c1ccc(cc1)C)CC(=O)[O-]

InChI:

InChI=1/C19H20O4/c1-13-7-9-15(10-8-13)16(11-14-5-3-2-4-6-14)17(19(22)23)12-18(20)21/h2-10,16-17H,11-12H2,1H3,(H,20,21)(H,22,23)/p-2/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2408 kcal/mol

Physical Properties
Molecular Weight: 310.349 g/mol	logS: -4.06219	SlogP: 0.82739	Reactive groups: 0

Topological Properties
Globularity: 0.183578	Sterimol/B1: 2.63729	Sterimol/B2: 3.67119	Sterimol/B3: 5.64159
Sterimol/B4: 6.40172	Sterimol/L: 15.3662

Surface and Volume Properties
Accessible surface: 538.275	Positive charged surface: 280.185	Negative charged surface: 258.09	Volume: 308.375
Hydrophobic surface: 403.792	Hydrophilic surface: 134.483

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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

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Parent related molecule:

MMs02253988
NCID-ZINC01600909