MMsINC Database Search


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MMsINC code: MMs02251442

Type: Ionized
Formula: C₁₈H₁₅O₄-

SMILES:

O1C(CC(Cc2ccccc2)(C(=O)[O-])C1=O)c1ccccc1

InChI:

InChI=1/C18H16O4/c19-16(20)18(11-13-7-3-1-4-8-13)12-15(22-17(18)21)14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,19,20)/p-1/t15-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6071 kcal/mol

Physical Properties
Molecular Weight: 295.314 g/mol	logS: -3.83392	SlogP: 1.74907	Reactive groups: 0

Topological Properties
Globularity: 0.0872029	Sterimol/B1: 3.34112	Sterimol/B2: 3.39276	Sterimol/B3: 4.03642
Sterimol/B4: 5.2287	Sterimol/L: 16.3393

Surface and Volume Properties
Accessible surface: 509.29	Positive charged surface: 255.767	Negative charged surface: 253.522	Volume: 279.125
Hydrophobic surface: 405.063	Hydrophilic surface: 104.227

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02251441
NCID-ZINC01597585