MMsINC Database Search


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MMsINC code: MMs02291448

Type: Neutral
Formula: C₁₂H₁₆O₂

SMILES:

O1CCCOC1(CC)c1ccccc1

InChI:

InChI=1/C12H16O2/c1-2-12(13-9-6-10-14-12)11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2626 kcal/mol

Physical Properties
Molecular Weight: 192.258 g/mol	logS: -2.57927	SlogP: 2.9978	Reactive groups: 0

Topological Properties
Globularity: 0.203469	Sterimol/B1: 2.12801	Sterimol/B2: 2.55073	Sterimol/B3: 4.57922
Sterimol/B4: 6.05733	Sterimol/L: 11.9582

Surface and Volume Properties
Accessible surface: 395.078	Positive charged surface: 279.658	Negative charged surface: 115.421	Volume: 201
Hydrophobic surface: 368.873	Hydrophilic surface: 26.205

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

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.