MMsINC Database Search


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MMsINC code: MMs03406175

Type: Neutral
Formula: C₁₂H₁₈O₂

SMILES:

O(CCO)c1ccccc1CCCC

InChI:

InChI=1/C12H18O2/c1-2-3-6-11-7-4-5-8-12(11)14-10-9-13/h4-5,7-8,13H,2-3,6,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1394 kcal/mol

Physical Properties
Molecular Weight: 194.274 g/mol	logS: -2.93885	SlogP: 2.40027	Reactive groups: 0

Topological Properties
Globularity: 0.111634	Sterimol/B1: 2.14255	Sterimol/B2: 3.99357	Sterimol/B3: 4.68094
Sterimol/B4: 6.79228	Sterimol/L: 11.2665

Surface and Volume Properties
Accessible surface: 445.178	Positive charged surface: 325.194	Negative charged surface: 119.984	Volume: 212
Hydrophobic surface: 371.005	Hydrophilic surface: 74.173

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.