MMsINC Database Search


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MMsINC code: MMs02335885

Type: Neutral
Formula: C₁₄H₂₂O₂

SMILES:

OCCC(CCC)(CCO)c1ccccc1

InChI:

InChI=1/C14H22O2/c1-2-8-14(9-11-15,10-12-16)13-6-4-3-5-7-13/h3-7,15-16H,2,8-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3949 kcal/mol

Physical Properties
Molecular Weight: 222.328 g/mol	logS: -2.83859	SlogP: 2.4893	Reactive groups: 0

Topological Properties
Globularity: 0.345367	Sterimol/B1: 3.21587	Sterimol/B2: 4.9248	Sterimol/B3: 5.80123
Sterimol/B4: 5.80561	Sterimol/L: 12.3954

Surface and Volume Properties
Accessible surface: 451.581	Positive charged surface: 307.809	Negative charged surface: 143.772	Volume: 242.875
Hydrophobic surface: 321.456	Hydrophilic surface: 130.125

Pharmacophoric Properties
Hydrogen bond donors: 2	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.