MMsINC Database Search


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MMsINC code: MMs02333833

Type: Neutral
Formula: C₁₂H₁₆O

SMILES:

O=C(CCCC)c1ccc(cc1)C

InChI:

InChI=1/C12H16O/c1-3-4-5-12(13)11-8-6-10(2)7-9-11/h6-9H,3-5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5684 kcal/mol

Physical Properties
Molecular Weight: 176.259 g/mol	logS: -3.40328	SlogP: 3.36792	Reactive groups: 0

Topological Properties
Globularity: 0.0204863	Sterimol/B1: 2.37538	Sterimol/B2: 2.51092	Sterimol/B3: 3.62025
Sterimol/B4: 4.09545	Sterimol/L: 14.7651

Surface and Volume Properties
Accessible surface: 424.118	Positive charged surface: 276.648	Negative charged surface: 147.471	Volume: 199.5
Hydrophobic surface: 369.799	Hydrophilic surface: 54.319

Pharmacophoric Properties
Hydrogen bond donors: 0	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.