MMsINC Database Search


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MMsINC code: MMs02312827

Type: Ionized
Formula: C₁₅H₁₃FNO₂-

SMILES:

Fc1ccc(cc1)CC(N)(C(=O)[O-])c1ccccc1

InChI:

InChI=1/C15H14FNO2/c16-13-8-6-11(7-9-13)10-15(17,14(18)19)12-4-2-1-3-5-12/h1-9H,10,17H2,(H,18,19)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2934 kcal/mol

Physical Properties
Molecular Weight: 258.272 g/mol	logS: -3.43044	SlogP: 1.28377	Reactive groups: 0

Topological Properties
Globularity: 0.10325	Sterimol/B1: 2.29888	Sterimol/B2: 3.60945	Sterimol/B3: 4.47682
Sterimol/B4: 5.13032	Sterimol/L: 14.6609

Surface and Volume Properties
Accessible surface: 458.794	Positive charged surface: 222.906	Negative charged surface: 235.887	Volume: 244.75
Hydrophobic surface: 370.428	Hydrophilic surface: 88.366

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02312826
NCID-ZINC01677905