MMsINC Database Search


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MMsINC code: MMs02326494

Type: Neutral
Formula: C₁₆H₂₂O₃

SMILES:

O(C(C)C)c1ccc(cc1)\C=C\C(OCCCC)=O

InChI:

InChI=1/C16H22O3/c1-4-5-12-18-16(17)11-8-14-6-9-15(10-7-14)19-13(2)3/h6-11,13H,4-5,12H2,1-3H3/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3567 kcal/mol

Physical Properties
Molecular Weight: 262.349 g/mol	logS: -4.02143	SlogP: 3.8303	Reactive groups: 0

Topological Properties
Globularity: 0.0157525	Sterimol/B1: 3.06623	Sterimol/B2: 3.20096	Sterimol/B3: 3.23357
Sterimol/B4: 4.76064	Sterimol/L: 20.5336

Surface and Volume Properties
Accessible surface: 573.872	Positive charged surface: 376.251	Negative charged surface: 197.621	Volume: 280
Hydrophobic surface: 460.542	Hydrophilic surface: 113.33

Pharmacophoric Properties
Hydrogen bond donors: 0	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.