MMsINC Database Search


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MMsINC code: MMs02371629

Type: Neutral
Formula: C₁₄H₂₀O₂

SMILES:

O(C(=O)CCCCC)CCc1ccccc1

InChI:

InChI=1/C14H20O2/c1-2-3-5-10-14(15)16-12-11-13-8-6-4-7-9-13/h4,6-9H,2-3,5,10-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.765 kcal/mol

Physical Properties
Molecular Weight: 220.312 g/mol	logS: -3.58287	SlogP: 3.35257	Reactive groups: 1

Topological Properties
Globularity: 0.0367415	Sterimol/B1: 2.78095	Sterimol/B2: 3.45056	Sterimol/B3: 3.61974
Sterimol/B4: 3.62176	Sterimol/L: 18.2495

Surface and Volume Properties
Accessible surface: 508.632	Positive charged surface: 347.016	Negative charged surface: 161.616	Volume: 244.25
Hydrophobic surface: 448.371	Hydrophilic surface: 60.261

Pharmacophoric Properties
Hydrogen bond donors: 0	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.