MMsINC Database Search


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MMsINC code: MMs03070204

Type: Neutral
Formula: C₁₈H₁₅F₂NO₃

SMILES:

Fc1cc(F)ccc1-c1[nH]c2c(cc(OCC)cc2)c1CC(O)=O

InChI:

InChI=1/C18H15F2NO3/c1-2-24-11-4-6-16-13(8-11)14(9-17(22)23)18(21-16)12-5-3-10(19)7-15(12)20/h3-8,21H,2,9H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9121 kcal/mol

Physical Properties
Molecular Weight: 331.318 g/mol	logS: -5.06838	SlogP: 4.13887	Reactive groups: 0

Topological Properties
Globularity: 0.0439806	Sterimol/B1: 2.82891	Sterimol/B2: 3.37749	Sterimol/B3: 5.02746
Sterimol/B4: 5.30679	Sterimol/L: 17.6636

Surface and Volume Properties
Accessible surface: 555.333	Positive charged surface: 323.907	Negative charged surface: 227.878	Volume: 293.125
Hydrophobic surface: 425.326	Hydrophilic surface: 130.007

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

MMs03070205
PUBCHEM-ZINC03752441