MMsINC Database Search


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MMsINC code: MMs03072997

Type: Ionized
Formula: C₁₇H₁₃FNO₂-

SMILES:

Fc1cc2c([nH]c(-c3cc(ccc3)C)c2CC(=O)[O-])cc1

InChI:

InChI=1/C17H14FNO2/c1-10-3-2-4-11(7-10)17-14(9-16(20)21)13-8-12(18)5-6-15(13)19-17/h2-8,19H,9H2,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1661 kcal/mol

Physical Properties
Molecular Weight: 282.294 g/mol	logS: -5.13018	SlogP: 2.57479	Reactive groups: 0

Topological Properties
Globularity: 0.131159	Sterimol/B1: 2.46889	Sterimol/B2: 3.79076	Sterimol/B3: 5.72183
Sterimol/B4: 6.07641	Sterimol/L: 14.3743

Surface and Volume Properties
Accessible surface: 501.329	Positive charged surface: 256.835	Negative charged surface: 240.35	Volume: 265.75
Hydrophobic surface: 401.851	Hydrophilic surface: 99.478

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

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:

MMs03072996
PUBCHEM-ZINC03759885