MMsINC Database Search


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MMsINC code: MMs03334343

Type: Neutral
Formula: C₁₁H₁₆O

SMILES:

Oc1cc(ccc1CCCC)C

InChI:

InChI=1/C11H16O/c1-3-4-5-10-7-6-9(2)8-11(10)12/h6-8,12H,3-5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4686 kcal/mol

Physical Properties
Molecular Weight: 164.248 g/mol	logS: -3.20298	SlogP: 3.04319	Reactive groups: 0

Topological Properties
Globularity: 0.0837292	Sterimol/B1: 2.18765	Sterimol/B2: 3.52194	Sterimol/B3: 4.18234
Sterimol/B4: 4.27853	Sterimol/L: 13.3374

Surface and Volume Properties
Accessible surface: 403.349	Positive charged surface: 273.703	Negative charged surface: 129.647	Volume: 187.75
Hydrophobic surface: 339.666	Hydrophilic surface: 63.683

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.