MMsINC Database Search


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MMsINC code: MMs02293091

Type: Neutral
Formula: C₂₂H₂₀O

SMILES:

O=C(c1c(cccc1C)C)c1ccccc1Cc1ccccc1

InChI:

InChI=1/C22H20O/c1-16-9-8-10-17(2)21(16)22(23)20-14-7-6-13-19(20)15-18-11-4-3-5-12-18/h3-14H,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.784 kcal/mol

Physical Properties
Molecular Weight: 300.401 g/mol	logS: -6.52191	SlogP: 5.12521	Reactive groups: 0

Topological Properties
Globularity: 0.181981	Sterimol/B1: 2.5006	Sterimol/B2: 3.98151	Sterimol/B3: 6.27085
Sterimol/B4: 6.28955	Sterimol/L: 14.7586

Surface and Volume Properties
Accessible surface: 543.731	Positive charged surface: 304.527	Negative charged surface: 239.204	Volume: 317.375
Hydrophobic surface: 534.371	Hydrophilic surface: 9.36

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.