MMsINC Database Search


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MMsINC code: MMs00136300

Type: Ionized
Formula: C₁₇H₁₇FNO₄-

SMILES:

Fc1ccc(cc1)-c1n(CC(OCC)=O)c(cc1)CCC(=O)[O-]

InChI:

InChI=1/C17H18FNO4/c1-2-23-17(22)11-19-14(8-10-16(20)21)7-9-15(19)12-3-5-13(18)6-4-12/h3-7,9H,2,8,10-11H2,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9478 kcal/mol

Physical Properties
Molecular Weight: 318.324 g/mol	logS: -3.47381	SlogP: 1.80617	Reactive groups: 1

Topological Properties
Globularity: 0.131664	Sterimol/B1: 2.37219	Sterimol/B2: 3.0747	Sterimol/B3: 3.94258
Sterimol/B4: 10.3842	Sterimol/L: 14.8338

Surface and Volume Properties
Accessible surface: 564.625	Positive charged surface: 326.117	Negative charged surface: 238.509	Volume: 297.125
Hydrophobic surface: 422.065	Hydrophilic surface: 142.56

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs00136299
ASINEX-ZINC00469762