MMsINC Database Search


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MMsINC code: MMs02452932

Type: Neutral
Formula: C₂₀H₂₀O

SMILES:

O=C(C1CC(C=CC1C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H20O/c1-15-12-13-18(16-8-4-2-5-9-16)14-19(15)20(21)17-10-6-3-7-11-17/h2-13,15,18-19H,14H2,1H3/t15-,18+,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4927 kcal/mol

Physical Properties
Molecular Weight: 276.379 g/mol	logS: -4.71722	SlogP: 4.8653	Reactive groups: 0

Topological Properties
Globularity: 0.120166	Sterimol/B1: 2.52253	Sterimol/B2: 3.4502	Sterimol/B3: 4.30597
Sterimol/B4: 6.28949	Sterimol/L: 16.4434

Surface and Volume Properties
Accessible surface: 529.008	Positive charged surface: 302.406	Negative charged surface: 226.602	Volume: 292.375
Hydrophobic surface: 467.489	Hydrophilic surface: 61.519

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.