MMsINC Database Search


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MMsINC code: MMs03067485

Type: Ionized
Formula: C₁₉H₁₇FNO₂-

SMILES:

Fc1cc(ccc1)-c1[nH]c2c(cccc2C(C)C)c1CC(=O)[O-]

InChI:

InChI=1/C19H18FNO2/c1-11(2)14-7-4-8-15-16(10-17(22)23)18(21-19(14)15)12-5-3-6-13(20)9-12/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)=51.7497 kcal/mol

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

Topological Properties
Globularity: 0.0964894	Sterimol/B1: 2.3174	Sterimol/B2: 3.42034	Sterimol/B3: 4.91618
Sterimol/B4: 7.73245	Sterimol/L: 13.6303

Surface and Volume Properties
Accessible surface: 545.359	Positive charged surface: 292.74	Negative charged surface: 247.899	Volume: 301.5
Hydrophobic surface: 421.576	Hydrophilic surface: 123.783

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:

MMs03067484
PUBCHEM-ZINC03742584