MMsINC Database Search


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MMsINC code: MMs00465721

Type: Neutral
Formula: C₁₇H₂₀O

SMILES:

OC(C1CCCCC1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C17H20O/c18-17(14-7-2-1-3-8-14)16-11-10-13-6-4-5-9-15(13)12-16/h4-6,9-12,14,17-18H,1-3,7-8H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5481 kcal/mol

Physical Properties
Molecular Weight: 240.346 g/mol	logS: -5.20815	SlogP: 4.549	Reactive groups: 0

Topological Properties
Globularity: 0.100003	Sterimol/B1: 2.9465	Sterimol/B2: 3.79542	Sterimol/B3: 4.41013
Sterimol/B4: 4.88467	Sterimol/L: 14.2897

Surface and Volume Properties
Accessible surface: 476.282	Positive charged surface: 297.559	Negative charged surface: 167.652	Volume: 255.125
Hydrophobic surface: 443.625	Hydrophilic surface: 32.657

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

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.