MMsINC Database Search


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MMsINC code: MMs02325178

Type: Neutral
Formula: C₁₃H₁₈O

SMILES:

OC1(CCCCC1)c1cc(ccc1)C

InChI:

InChI=1/C13H18O/c1-11-6-5-7-12(10-11)13(14)8-3-2-4-9-13/h5-7,10,14H,2-4,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7458 kcal/mol

Physical Properties
Molecular Weight: 190.286 g/mol	logS: -3.10096	SlogP: 3.45822	Reactive groups: 0

Topological Properties
Globularity: 0.107879	Sterimol/B1: 2.2521	Sterimol/B2: 3.04236	Sterimol/B3: 3.47806
Sterimol/B4: 5.70678	Sterimol/L: 12.6477

Surface and Volume Properties
Accessible surface: 407.547	Positive charged surface: 276.648	Negative charged surface: 130.899	Volume: 208.5
Hydrophobic surface: 381.44	Hydrophilic surface: 26.107

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.