MMsINC Database Search


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MMsINC code: MMs02878039

Type: Neutral
Formula: C₁₃H₁₈O

SMILES:

OCC(C1CCCC1)c1ccccc1

InChI:

InChI=1/C13H18O/c14-10-13(12-8-4-5-9-12)11-6-2-1-3-7-11/h1-3,6-7,12-14H,4-5,8-10H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3908 kcal/mol

Physical Properties
Molecular Weight: 190.286 g/mol	logS: -3.37798	SlogP: 2.9527	Reactive groups: 0

Topological Properties
Globularity: 0.191547	Sterimol/B1: 2.93769	Sterimol/B2: 3.54331	Sterimol/B3: 4.01928
Sterimol/B4: 6.32252	Sterimol/L: 12.0456

Surface and Volume Properties
Accessible surface: 413.71	Positive charged surface: 296.477	Negative charged surface: 117.233	Volume: 210.5
Hydrophobic surface: 365.843	Hydrophilic surface: 47.867

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.