MMsINC Database Search


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MMsINC code: MMs01308931

Type: Neutral
Formula: C₂₂H₂₄O₃

SMILES:

O1c2c(cc(CCCCCC)c(OC)c2)C(=CC1=O)c1ccccc1

InChI:

InChI=1/C22H24O3/c1-3-4-5-7-12-17-13-19-18(16-10-8-6-9-11-16)14-22(23)25-21(19)15-20(17)24-2/h6,8-11,13-15H,3-5,7,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7209 kcal/mol

Physical Properties
Molecular Weight: 336.431 g/mol	logS: -7.33544	SlogP: 4.98596	Reactive groups: 0

Topological Properties
Globularity: 0.0669899	Sterimol/B1: 2.43519	Sterimol/B2: 4.3902	Sterimol/B3: 5.06074
Sterimol/B4: 8.30201	Sterimol/L: 16.3978

Surface and Volume Properties
Accessible surface: 638.611	Positive charged surface: 435.325	Negative charged surface: 203.286	Volume: 345.375
Hydrophobic surface: 548.415	Hydrophilic surface: 90.196

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.