MMsINC Database Search


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MMsINC code: MMs01935311

Type: Neutral
Formula: C₂₀H₁₆ClFO₅

SMILES:

Clc1cccc(F)c1\C=C/1\Oc2c(ccc(OC(C(OCC)=O)C)c2)C\1=O

InChI:

InChI=1/C20H16ClFO5/c1-3-25-20(24)11(2)26-12-7-8-13-17(9-12)27-18(19(13)23)10-14-15(21)5-4-6-16(14)22/h4-11H,3H2,1-2H3/b18-10-/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.964 kcal/mol

Physical Properties
Molecular Weight: 390.794 g/mol	logS: -6.69073	SlogP: 4.4257	Reactive groups: 1

Topological Properties
Globularity: 0.0398958	Sterimol/B1: 2.76958	Sterimol/B2: 3.80132	Sterimol/B3: 5.07515
Sterimol/B4: 6.25262	Sterimol/L: 19.683

Surface and Volume Properties
Accessible surface: 641.383	Positive charged surface: 353.52	Negative charged surface: 287.863	Volume: 337.5
Hydrophobic surface: 510.634	Hydrophilic surface: 130.749

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.