MMsINC Database Search


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MMsINC code: MMs03379528

Type: Ionized
Formula: C₂₂H₂₃O₂-

SMILES:

O=C([O-])c1cc2c(cc(cc2)\C=C\C=2C(CCCC=2C)(C)C)cc1

InChI:

InChI=1/C22H24O2/c1-15-5-4-12-22(2,3)20(15)11-7-16-6-8-18-14-19(21(23)24)10-9-17(18)13-16/h6-11,13-14H,4-5,12H2,1-3H3,(H,23,24)/p-1/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8993 kcal/mol

Physical Properties
Molecular Weight: 319.424 g/mol	logS: -8.04516	SlogP: 4.7431	Reactive groups: 0

Topological Properties
Globularity: 0.0467488	Sterimol/B1: 2.22929	Sterimol/B2: 2.31068	Sterimol/B3: 4.81738
Sterimol/B4: 7.11342	Sterimol/L: 18.2725

Surface and Volume Properties
Accessible surface: 589.627	Positive charged surface: 345.858	Negative charged surface: 233.548	Volume: 335.25
Hydrophobic surface: 467.95	Hydrophilic surface: 121.677

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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

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Parent related molecule:

MMs03379527
PUBCHEM-ZINC05766319