MMsINC Database Search


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MMsINC code: MMs03067483

Type: Ionized
Formula: C₁₉H₁₇FNO₂-

SMILES:

Fc1ccccc1-c1[nH]c2c(cccc2C(C)C)c1CC(=O)[O-]

InChI:

InChI=1/C19H18FNO2/c1-11(2)12-7-5-8-13-15(10-17(22)23)19(21-18(12)13)14-6-3-4-9-16(14)20/h3-9,11,21H,10H2,1-2H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3245 kcal/mol

Physical Properties
Molecular Weight: 310.348 g/mol	logS: -5.84717	SlogP: 3.38977	Reactive groups: 0

Topological Properties
Globularity: 0.101892	Sterimol/B1: 2.70115	Sterimol/B2: 3.06409	Sterimol/B3: 4.91992
Sterimol/B4: 7.84071	Sterimol/L: 13.5974

Surface and Volume Properties
Accessible surface: 548.02	Positive charged surface: 292.02	Negative charged surface: 251.162	Volume: 298
Hydrophobic surface: 420.435	Hydrophilic surface: 127.585

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	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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Parent related molecule:

MMs03067482
PUBCHEM-ZINC03742583