MMsINC Database Search


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MMsINC code: MMs02326448

Type: Neutral
Formula: C₁₂H₁₈O₂

SMILES:

O(CCC(C)C)c1ccccc1CO

InChI:

InChI=1/C12H18O2/c1-10(2)7-8-14-12-6-4-3-5-11(12)9-13/h3-6,10,13H,7-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6481 kcal/mol

Physical Properties
Molecular Weight: 194.274 g/mol	logS: -2.7657	SlogP: 2.8702	Reactive groups: 0

Topological Properties
Globularity: 0.0454212	Sterimol/B1: 2.36227	Sterimol/B2: 3.71431	Sterimol/B3: 3.77847
Sterimol/B4: 5.74445	Sterimol/L: 13.2841

Surface and Volume Properties
Accessible surface: 440.182	Positive charged surface: 311.26	Negative charged surface: 128.921	Volume: 211.25
Hydrophobic surface: 343.197	Hydrophilic surface: 96.985

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.