MMsINC Database Search


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MMsINC code: MMs03353656

Type: Neutral
Formula: C₁₇H₂₁FO₃

SMILES:

Fc1ccc(cc1)\C=C/C(=O)C(CC)(CC)C(OCC)=O

InChI:

InChI=1/C17H21FO3/c1-4-17(5-2,16(20)21-6-3)15(19)12-9-13-7-10-14(18)11-8-13/h7-12H,4-6H2,1-3H3/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7997 kcal/mol

Physical Properties
Molecular Weight: 292.35 g/mol	logS: -4.54187	SlogP: 3.7775	Reactive groups: 1

Topological Properties
Globularity: 0.203223	Sterimol/B1: 2.55507	Sterimol/B2: 4.59684	Sterimol/B3: 4.78571
Sterimol/B4: 6.37127	Sterimol/L: 14.232

Surface and Volume Properties
Accessible surface: 533.076	Positive charged surface: 324.825	Negative charged surface: 208.25	Volume: 288.875
Hydrophobic surface: 447.683	Hydrophilic surface: 85.393

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.