MMsINC Database Search


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MMsINC code: MMs01438727

Type: Neutral
Formula: C₁₆H₁₃FO₅

SMILES:

Fc1ccc(cc1)\C=C\C(OCc1oc(cc1)C(OC)=O)=O

InChI:

InChI=1/C16H13FO5/c1-20-16(19)14-8-7-13(22-14)10-21-15(18)9-4-11-2-5-12(17)6-3-11/h2-9H,10H2,1H3/b9-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3537 kcal/mol

Physical Properties
Molecular Weight: 304.273 g/mol	logS: -4.62153	SlogP: 3.2283	Reactive groups: 0

Topological Properties
Globularity: 0.0465419	Sterimol/B1: 2.20994	Sterimol/B2: 2.43752	Sterimol/B3: 4.97024
Sterimol/B4: 6.60707	Sterimol/L: 18.5596

Surface and Volume Properties
Accessible surface: 570.662	Positive charged surface: 316.999	Negative charged surface: 253.663	Volume: 272.875
Hydrophobic surface: 462.241	Hydrophilic surface: 108.421

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.