MMsINC Database Search


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MMsINC code: MMs02116130

Type: Neutral
Formula: C₁₅H₁₃FO₃

SMILES:

Fc1cc(OC(C(O)=O)C)ccc1-c1ccccc1

InChI:

InChI=1/C15H13FO3/c1-10(15(17)18)19-12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8286 kcal/mol

Physical Properties
Molecular Weight: 260.264 g/mol	logS: -4.47967	SlogP: 3.3446	Reactive groups: 0

Topological Properties
Globularity: 0.0413687	Sterimol/B1: 2.42092	Sterimol/B2: 2.54503	Sterimol/B3: 3.67511
Sterimol/B4: 5.24422	Sterimol/L: 16.0573

Surface and Volume Properties
Accessible surface: 482.799	Positive charged surface: 257.519	Negative charged surface: 219.804	Volume: 241.625
Hydrophobic surface: 363.628	Hydrophilic surface: 119.171

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02116131
KEYORGANICS-ZINC04014023