MMsINC Database Search


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MMsINC code: MMs02282928

Type: Neutral
Formula: C₁₃H₁₈O

SMILES:

OC1CCCCC1Cc1ccccc1

InChI:

InChI=1/C13H18O/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-3,6-7,12-14H,4-5,8-10H2/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5676 kcal/mol

Physical Properties
Molecular Weight: 190.286 g/mol	logS: -2.56307	SlogP: 2.78017	Reactive groups: 0

Topological Properties
Globularity: 0.125789	Sterimol/B1: 2.79132	Sterimol/B2: 3.84868	Sterimol/B3: 3.88938
Sterimol/B4: 4.58004	Sterimol/L: 12.2589

Surface and Volume Properties
Accessible surface: 413.676	Positive charged surface: 286.26	Negative charged surface: 127.417	Volume: 209.625
Hydrophobic surface: 370.847	Hydrophilic surface: 42.829

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.