MMsINC Database Search


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MMsINC code: MMs00766126

Type: Ionized
Formula: C₁₅H₁₇FNO₃-

SMILES:

Fc1ccc(cc1)CNC(=O)C1CCCCC1C(=O)[O-]

InChI:

InChI=1/C15H18FNO3/c16-11-7-5-10(6-8-11)9-17-14(18)12-3-1-2-4-13(12)15(19)20/h5-8,12-13H,1-4,9H2,(H,17,18)(H,19,20)/p-1/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.5224 kcal/mol

Physical Properties
Molecular Weight: 278.303 g/mol	logS: -3.17806	SlogP: 1.2646	Reactive groups: 0

Topological Properties
Globularity: 0.0706261	Sterimol/B1: 2.63691	Sterimol/B2: 3.75156	Sterimol/B3: 4.15312
Sterimol/B4: 5.63117	Sterimol/L: 14.5731

Surface and Volume Properties
Accessible surface: 500.081	Positive charged surface: 294.767	Negative charged surface: 205.314	Volume: 260.25
Hydrophobic surface: 385.222	Hydrophilic surface: 114.859

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00766125
CHEMBRIDGE-ZINC04197452