MMsINC Database Search


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MMsINC code: MMs03207261

Type: Ionized
Formula: C₂₂H₂₃O₂-

SMILES:

O=C([O-])c1ccc(cc1)\C=C(/C)\c1cc2c(CCCC2(C)C)cc1

InChI:

InChI=1/C22H24O2/c1-15(13-16-6-8-18(9-7-16)21(23)24)19-11-10-17-5-4-12-22(2,3)20(17)14-19/h6-11,13-14H,4-5,12H2,1-3H3,(H,23,24)/p-1/b15-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5335 kcal/mol

Physical Properties
Molecular Weight: 319.424 g/mol	logS: -7.72599	SlogP: 4.22447	Reactive groups: 0

Topological Properties
Globularity: 0.309346	Sterimol/B1: 2.13535	Sterimol/B2: 3.5053	Sterimol/B3: 4.99214
Sterimol/B4: 10.4154	Sterimol/L: 11.6751

Surface and Volume Properties
Accessible surface: 555.282	Positive charged surface: 352.306	Negative charged surface: 202.977	Volume: 335.75
Hydrophobic surface: 445.712	Hydrophilic surface: 109.57

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

search links for this molecule:

Parent related molecule:

MMs03207260
PUBCHEM-ZINC05132290