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MMsINC code: MMs02343612

Type: Ionized
Formula: C₁₈H₁₆O₄-2

SMILES:

O=C([O-])C(Cc1ccccc1)(CCc1ccccc1)C(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9472 kcal/mol

Physical Properties
Molecular Weight: 296.322 g/mol	logS: -3.90812	SlogP: 0.34804	Reactive groups: 0

Topological Properties
Globularity: 0.0622712	Sterimol/B1: 2.30114	Sterimol/B2: 3.49681	Sterimol/B3: 4.79051
Sterimol/B4: 5.03831	Sterimol/L: 16.5603

Surface and Volume Properties
Accessible surface: 519.658	Positive charged surface: 257.904	Negative charged surface: 261.753	Volume: 289.625
Hydrophobic surface: 413.15	Hydrophilic surface: 106.508

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 0
Chiral centers: 0

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:

MMs02343611
NCID-ZINC01718236