MMsINC Database Search


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MMsINC code: MMs00049260

Type: Neutral
Formula: C₁₂H₁₆O

SMILES:

Oc1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C12H16O/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h6-10,13H,1-5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4407 kcal/mol

Physical Properties
Molecular Weight: 176.259 g/mol	logS: -3.97091	SlogP: 3.4399	Reactive groups: 0

Topological Properties
Globularity: 0.145353	Sterimol/B1: 2.49213	Sterimol/B2: 3.59078	Sterimol/B3: 3.64027
Sterimol/B4: 5.07872	Sterimol/L: 12.644

Surface and Volume Properties
Accessible surface: 388.109	Positive charged surface: 274.817	Negative charged surface: 113.293	Volume: 191.125
Hydrophobic surface: 336.18	Hydrophilic surface: 51.929

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.