MMsINC Database Search


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MMsINC code: MMs00841376

Type: Ionized
Formula: C₁₄H₁₅FNO₃-

SMILES:

Fc1cc2CCC(N(c2cc1)C(=O)CCC(=O)[O-])C

InChI:

InChI=1/C14H16FNO3/c1-9-2-3-10-8-11(15)4-5-12(10)16(9)13(17)6-7-14(18)19/h4-5,8-9H,2-3,6-7H2,1H3,(H,18,19)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2242 kcal/mol

Physical Properties
Molecular Weight: 264.276 g/mol	logS: -2.50894	SlogP: 1.02347	Reactive groups: 0

Topological Properties
Globularity: 0.200559	Sterimol/B1: 2.0866	Sterimol/B2: 3.15424	Sterimol/B3: 5.46648
Sterimol/B4: 5.73032	Sterimol/L: 13.9608

Surface and Volume Properties
Accessible surface: 454.982	Positive charged surface: 247.278	Negative charged surface: 207.703	Volume: 242.625
Hydrophobic surface: 321.183	Hydrophilic surface: 133.799

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

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:

MMs00841375
CHEMDIV-ZINC00214385