MMsINC Database Search


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MMsINC code: MMs03421650

Type: Neutral
Formula: C₁₄H₂₂O

SMILES:

Oc1ccc(cc1)C(CCCCC)(C)C

InChI:

InChI=1/C14H22O/c1-4-5-6-11-14(2,3)12-7-9-13(15)10-8-12/h7-10,15H,4-6,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3337 kcal/mol

Physical Properties
Molecular Weight: 206.329 g/mol	logS: -5.10339	SlogP: 4.2501	Reactive groups: 0

Topological Properties
Globularity: 0.0658085	Sterimol/B1: 3.43566	Sterimol/B2: 3.61233	Sterimol/B3: 3.63276
Sterimol/B4: 4.96233	Sterimol/L: 15.3127

Surface and Volume Properties
Accessible surface: 462.296	Positive charged surface: 318.965	Negative charged surface: 143.331	Volume: 236.875
Hydrophobic surface: 356.377	Hydrophilic surface: 105.919

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.