MMsINC Database Search


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MMsINC code: MMs02322297

Type: Neutral
Formula: C₁₈H₂₀O

SMILES:

O=C(c1c(cc(cc1C)C)C)c1cc(ccc1C)C

InChI:

InChI=1/C18H20O/c1-11-6-7-13(3)16(10-11)18(19)17-14(4)8-12(2)9-15(17)5/h6-10H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7634 kcal/mol

Physical Properties
Molecular Weight: 252.357 g/mol	logS: -5.82729	SlogP: 4.4597	Reactive groups: 0

Topological Properties
Globularity: 0.237872	Sterimol/B1: 2.05517	Sterimol/B2: 3.90071	Sterimol/B3: 5.57847
Sterimol/B4: 7.68928	Sterimol/L: 13.5707

Surface and Volume Properties
Accessible surface: 504.721	Positive charged surface: 304.765	Negative charged surface: 199.957	Volume: 275
Hydrophobic surface: 489.551	Hydrophilic surface: 15.17

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.