MMsINC Database Search


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MMsINC code: MMs02248675

Type: Neutral
Formula: C₁₄H₂₀O₂

SMILES:

O1C(OCCCC)(C1(C)C)c1ccccc1

InChI:

InChI=1/C14H20O2/c1-4-5-11-15-14(13(2,3)16-14)12-9-7-6-8-10-12/h6-10H,4-5,11H2,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7713 kcal/mol

Physical Properties
Molecular Weight: 220.312 g/mol	logS: -3.54714	SlogP: 3.7764	Reactive groups: 1

Topological Properties
Globularity: 0.121211	Sterimol/B1: 3.66954	Sterimol/B2: 3.78916	Sterimol/B3: 5.23051
Sterimol/B4: 5.91923	Sterimol/L: 12.9945

Surface and Volume Properties
Accessible surface: 480.849	Positive charged surface: 322.872	Negative charged surface: 157.977	Volume: 242.75
Hydrophobic surface: 439.513	Hydrophilic surface: 41.336

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.