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MMsINC code: MMs02253772

Type: Ionized
Formula: C₁₈H₁₆O₄-2

SMILES:

O=C([O-])C(C(Cc1ccccc1)c1ccccc1)CC(=O)[O-]

InChI:

InChI=1/C18H18O4/c19-17(20)12-16(18(21)22)15(14-9-5-2-6-10-14)11-13-7-3-1-4-8-13/h1-10,15-16H,11-12H2,(H,19,20)(H,21,22)/p-2/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.749 kcal/mol

Physical Properties
Molecular Weight: 296.322 g/mol	logS: -3.58827	SlogP: 0.51897	Reactive groups: 0

Topological Properties
Globularity: 0.243355	Sterimol/B1: 3.43033	Sterimol/B2: 3.75914	Sterimol/B3: 5.60087
Sterimol/B4: 5.64954	Sterimol/L: 14.3487

Surface and Volume Properties
Accessible surface: 506.97	Positive charged surface: 249.629	Negative charged surface: 257.341	Volume: 287.25
Hydrophobic surface: 372.805	Hydrophilic surface: 134.165

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

search links for this molecule:

Parent related molecule:

MMs02253771
NCID-ZINC01600686