MMsINC Database Search


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MMsINC code: MMs03068440

Type: Ionized
Formula: C₁₈H₁₅FNO₃-

SMILES:

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

InChI:

InChI=1/C18H16FNO3/c1-2-23-13-6-7-16-14(9-13)15(10-17(21)22)18(20-16)11-4-3-5-12(19)8-11/h3-9,20H,2,10H2,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8613 kcal/mol

Physical Properties
Molecular Weight: 312.32 g/mol	logS: -5.03385	SlogP: 2.66507	Reactive groups: 0

Topological Properties
Globularity: 0.0334467	Sterimol/B1: 2.95959	Sterimol/B2: 3.18354	Sterimol/B3: 5.0269
Sterimol/B4: 5.05543	Sterimol/L: 17.4945

Surface and Volume Properties
Accessible surface: 544.288	Positive charged surface: 293.905	Negative charged surface: 246.171	Volume: 291.125
Hydrophobic surface: 420.923	Hydrophilic surface: 123.365

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs03068439
PUBCHEM-ZINC03746386