MMsINC Database Search


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MMsINC code: MMs02178353

Type: Neutral
Formula: C₁₄H₂₀O₂

SMILES:

O(C)c1ccc(cc1)C(C(=O)CCC)CC

InChI:

InChI=1/C14H20O2/c1-4-6-14(15)13(5-2)11-7-9-12(16-3)10-8-11/h7-10,13H,4-6H2,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4446 kcal/mol

Physical Properties
Molecular Weight: 220.312 g/mol	logS: -3.24298	SlogP: 3.558	Reactive groups: 1

Topological Properties
Globularity: 0.139289	Sterimol/B1: 2.19297	Sterimol/B2: 3.37343	Sterimol/B3: 4.10232
Sterimol/B4: 8.42408	Sterimol/L: 13.7499

Surface and Volume Properties
Accessible surface: 481.613	Positive charged surface: 345.772	Negative charged surface: 135.841	Volume: 239.75
Hydrophobic surface: 411.458	Hydrophilic surface: 70.155

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.