MMsINC Database Search


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MMsINC code: MMs02227830

Type: Neutral
Formula: C₁₃H₂₀O

SMILES:

OC(CCCc1ccccc1)(CC)C

InChI:

InChI=1/C13H20O/c1-3-13(2,14)11-7-10-12-8-5-4-6-9-12/h4-6,8-9,14H,3,7,10-11H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9079 kcal/mol

Physical Properties
Molecular Weight: 192.302 g/mol	logS: -2.79055	SlogP: 3.17027	Reactive groups: 0

Topological Properties
Globularity: 0.0807887	Sterimol/B1: 2.58914	Sterimol/B2: 3.69276	Sterimol/B3: 3.73987
Sterimol/B4: 3.97695	Sterimol/L: 14.7497

Surface and Volume Properties
Accessible surface: 440.122	Positive charged surface: 292.193	Negative charged surface: 147.929	Volume: 219
Hydrophobic surface: 369.986	Hydrophilic surface: 70.136

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.