MMsINC Database Search


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MMsINC code: MMs02838512

Type: Neutral
Formula: C₁₂H₁₆O

SMILES:

Oc1c(cccc1C)C1CCCC1

InChI:

InChI=1/C12H16O/c1-9-5-4-8-11(12(9)13)10-6-2-3-7-10/h4-5,8,10,13H,2-3,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.706 kcal/mol

Physical Properties
Molecular Weight: 176.259 g/mol	logS: -3.30271	SlogP: 3.35822	Reactive groups: 0

Topological Properties
Globularity: 0.116743	Sterimol/B1: 3.04216	Sterimol/B2: 3.40812	Sterimol/B3: 3.48987
Sterimol/B4: 5.42277	Sterimol/L: 11.7005

Surface and Volume Properties
Accessible surface: 393.921	Positive charged surface: 272.013	Negative charged surface: 121.908	Volume: 192.5
Hydrophobic surface: 358.657	Hydrophilic surface: 35.264

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.