MMsINC Database Search


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MMsINC code: MMs02325180

Type: Neutral
Formula: C₁₃H₁₈O

SMILES:

O=C(C(CC)c1ccc(cc1)C)CC

InChI:

InChI=1/C13H18O/c1-4-12(13(14)5-2)11-8-6-10(3)7-9-11/h6-9,12H,4-5H2,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9623 kcal/mol

Physical Properties
Molecular Weight: 190.286 g/mol	logS: -3.1513	SlogP: 3.46772	Reactive groups: 1

Topological Properties
Globularity: 0.142809	Sterimol/B1: 2.34917	Sterimol/B2: 3.36425	Sterimol/B3: 3.91468
Sterimol/B4: 7.29388	Sterimol/L: 13.0063

Surface and Volume Properties
Accessible surface: 435.77	Positive charged surface: 287.314	Negative charged surface: 148.456	Volume: 216.875
Hydrophobic surface: 372.368	Hydrophilic surface: 63.402

Pharmacophoric Properties
Hydrogen bond donors: 0	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.