MMsINC Database Search


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MMsINC code: MMs01532964

Type: Neutral
Formula: C₁₃H₁₆O₂

SMILES:

O1CC1COC1CCCc2c1cccc2

InChI:

InChI=1/C13H16O2/c1-2-6-12-10(4-1)5-3-7-13(12)15-9-11-8-14-11/h1-2,4,6,11,13H,3,5,7-9H2/t11-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1902 kcal/mol

Physical Properties
Molecular Weight: 204.269 g/mol	logS: -2.69342	SlogP: 2.57487	Reactive groups: 1

Topological Properties
Globularity: 0.0558329	Sterimol/B1: 2.87304	Sterimol/B2: 3.0042	Sterimol/B3: 3.09657
Sterimol/B4: 7.0068	Sterimol/L: 13.1175

Surface and Volume Properties
Accessible surface: 433.09	Positive charged surface: 268.85	Negative charged surface: 164.241	Volume: 211.875
Hydrophobic surface: 401.877	Hydrophilic surface: 31.213

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.