MMsINC Database Search


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MMsINC code: MMs02862606

Type: Neutral
Formula: C₁₂H₁₈O

SMILES:

Oc1cc(ccc1CCCCC)C

InChI:

InChI=1/C12H18O/c1-3-4-5-6-11-8-7-10(2)9-12(11)13/h7-9,13H,3-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4429 kcal/mol

Physical Properties
Molecular Weight: 178.275 g/mol	logS: -3.7182	SlogP: 3.43329	Reactive groups: 0

Topological Properties
Globularity: 0.0644604	Sterimol/B1: 2.8446	Sterimol/B2: 3.62172	Sterimol/B3: 3.64946
Sterimol/B4: 4.19929	Sterimol/L: 14.4226

Surface and Volume Properties
Accessible surface: 430.781	Positive charged surface: 300.586	Negative charged surface: 130.195	Volume: 204.25
Hydrophobic surface: 366.79	Hydrophilic surface: 63.991

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.