MMsINC Database Search


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MMsINC code: MMs00011213

Type: Neutral
Formula: C₁₁H₁₆O

SMILES:

OCCCCCc1ccccc1

InChI:

InChI=1/C11H16O/c12-10-6-2-5-9-11-7-3-1-4-8-11/h1,3-4,7-8,12H,2,5-6,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.5151 kcal/mol

Physical Properties
Molecular Weight: 164.248 g/mol	logS: -2.44958	SlogP: 2.39167	Reactive groups: 0

Topological Properties
Globularity: 0.0628574	Sterimol/B1: 2.29216	Sterimol/B2: 3.61746	Sterimol/B3: 3.61816
Sterimol/B4: 3.74093	Sterimol/L: 14.4836

Surface and Volume Properties
Accessible surface: 412.632	Positive charged surface: 286.335	Negative charged surface: 126.296	Volume: 188.625
Hydrophobic surface: 357.983	Hydrophilic surface: 54.649

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.