MMsINC Database Search


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MMsINC code: MMs02999291

Type: Neutral
Formula: C₁₇H₂₀O

SMILES:

OC(C(CC)(C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H20O/c1-3-17(2,15-12-8-5-9-13-15)16(18)14-10-6-4-7-11-14/h4-13,16,18H,3H2,1-2H3/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9944 kcal/mol

Physical Properties
Molecular Weight: 240.346 g/mol	logS: -3.90403	SlogP: 4.1834	Reactive groups: 0

Topological Properties
Globularity: 0.172416	Sterimol/B1: 2.40658	Sterimol/B2: 3.41168	Sterimol/B3: 4.30034
Sterimol/B4: 6.10316	Sterimol/L: 14.2356

Surface and Volume Properties
Accessible surface: 460.228	Positive charged surface: 264.897	Negative charged surface: 195.331	Volume: 259.125
Hydrophobic surface: 401.389	Hydrophilic surface: 58.839

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.