MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02642829

Type: Ionized
Formula: C₁₄H₁₃FNO₃-

SMILES:

Fc1ccc(NC(=O)C2CC=CCC2C(=O)[O-])cc1

InChI:

InChI=1/C14H14FNO3/c15-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)14(18)19/h1-2,5-8,11-12H,3-4H2,(H,16,17)(H,18,19)/p-1/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.94162 kcal/mol

Physical Properties
Molecular Weight: 262.26 g/mol	logS: -2.0697	SlogP: 1.0965	Reactive groups: 0

Topological Properties
Globularity: 0.102535	Sterimol/B1: 3.26496	Sterimol/B2: 3.94279	Sterimol/B3: 4.09891
Sterimol/B4: 4.97395	Sterimol/L: 13.1402

Surface and Volume Properties
Accessible surface: 452.897	Positive charged surface: 243.615	Negative charged surface: 209.281	Volume: 236.375
Hydrophobic surface: 336.778	Hydrophilic surface: 116.119

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:

MMs02642828
PUBCHEM-ZINC00233802