MMsINC Database Search


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MMsINC code: MMs02406668

Type: Neutral
Formula: C₁₂H₁₆O

SMILES:

Oc1c2c(CCCC2)c(cc1C)C

InChI:

InChI=1/C12H16O/c1-8-7-9(2)12(13)11-6-4-3-5-10(8)11/h7,13H,3-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6 kcal/mol

Physical Properties
Molecular Weight: 176.259 g/mol	logS: -3.22011	SlogP: 2.88778	Reactive groups: 0

Topological Properties
Globularity: 0.0742956	Sterimol/B1: 2.02031	Sterimol/B2: 2.81353	Sterimol/B3: 3.06398
Sterimol/B4: 7.23931	Sterimol/L: 11.0887

Surface and Volume Properties
Accessible surface: 384.951	Positive charged surface: 272.622	Negative charged surface: 112.329	Volume: 191.125
Hydrophobic surface: 349.597	Hydrophilic surface: 35.354

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.