MMsINC Database Search


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MMsINC code: MMs00328392

Type: Ionized
Formula: C₁₁H₉FNO₃-

SMILES:

Fc1cc(N2CC(CC2=O)C(=O)[O-])ccc1

InChI:

InChI=1/C11H10FNO3/c12-8-2-1-3-9(5-8)13-6-7(11(15)16)4-10(13)14/h1-3,5,7H,4,6H2,(H,15,16)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.1288 kcal/mol

Physical Properties
Molecular Weight: 222.195 g/mol	logS: -1.81949	SlogP: -0.0715	Reactive groups: 0

Topological Properties
Globularity: 0.0308495	Sterimol/B1: 2.59171	Sterimol/B2: 2.63938	Sterimol/B3: 3.08479
Sterimol/B4: 5.81484	Sterimol/L: 13.0443

Surface and Volume Properties
Accessible surface: 394.259	Positive charged surface: 195.905	Negative charged surface: 198.354	Volume: 191.875
Hydrophobic surface: 271.178	Hydrophilic surface: 123.081

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:

MMs00328391
ASINEX-ZINC04383793