MMsINC Database Search


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MMsINC code: MMs03249402

Type: Neutral
Formula: C₁₄H₂₀O₂

SMILES:

O(C(=O)C)CCC(CCc1ccccc1)C

InChI:

InChI=1/C14H20O2/c1-12(10-11-16-13(2)15)8-9-14-6-4-3-5-7-14/h3-7,12H,8-11H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.608 kcal/mol

Physical Properties
Molecular Weight: 220.312 g/mol	logS: -3.58287	SlogP: 3.20847	Reactive groups: 0

Topological Properties
Globularity: 0.0549302	Sterimol/B1: 1.99748	Sterimol/B2: 3.09204	Sterimol/B3: 3.65236
Sterimol/B4: 5.84669	Sterimol/L: 16.952

Surface and Volume Properties
Accessible surface: 496.482	Positive charged surface: 318.451	Negative charged surface: 178.031	Volume: 241.625
Hydrophobic surface: 428.824	Hydrophilic surface: 67.658

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.