MMsINC Database Search


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MMsINC code: MMs03727823

Type: Ionized
Formula: C₁₉H₁₅O₂-

SMILES:

O=C([O-])C(C)c1c2c(ccc1-c1ccccc1)cccc2

InChI:

InChI=1/C19H16O2/c1-13(19(20)21)18-16-10-6-5-9-15(16)11-12-17(18)14-7-3-2-4-8-14/h2-13H,1H3,(H,20,21)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9874 kcal/mol

Physical Properties
Molecular Weight: 275.327 g/mol	logS: -6.18223	SlogP: 3.3602	Reactive groups: 0

Topological Properties
Globularity: 0.132715	Sterimol/B1: 2.29963	Sterimol/B2: 3.03017	Sterimol/B3: 5.51917
Sterimol/B4: 7.30664	Sterimol/L: 14.468

Surface and Volume Properties
Accessible surface: 497.52	Positive charged surface: 255.276	Negative charged surface: 231.72	Volume: 278.625
Hydrophobic surface: 414.106	Hydrophilic surface: 83.414

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03727822
PUBCHEM-ZINC06437348