MMsINC Database Search


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MMsINC code: MMs02318938

Type: Neutral
Formula: C₁₅H₁₆O₂

SMILES:

O1C(OCC1C)(C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C15H16O2/c1-11-10-16-15(2,17-11)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11H,10H2,1-2H3/t11-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4848 kcal/mol

Physical Properties
Molecular Weight: 228.291 g/mol	logS: -4.38082	SlogP: 3.7593	Reactive groups: 0

Topological Properties
Globularity: 0.128662	Sterimol/B1: 2.33387	Sterimol/B2: 3.23551	Sterimol/B3: 5.02379
Sterimol/B4: 5.42706	Sterimol/L: 13.8952

Surface and Volume Properties
Accessible surface: 456.797	Positive charged surface: 290.827	Negative charged surface: 155.966	Volume: 235.75
Hydrophobic surface: 404.113	Hydrophilic surface: 52.684

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.