MMsINC Database Search


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MMsINC code: MMs03073003

Type: Ionized
Formula: C₂₂H₁₅FNO₃-

SMILES:

Fc1cc2c([nH]c(-c3cc(Oc4ccccc4)ccc3)c2CC(=O)[O-])cc1

InChI:

InChI=1/C22H16FNO3/c23-15-9-10-20-18(12-15)19(13-21(25)26)22(24-20)14-5-4-8-17(11-14)27-16-6-2-1-3-7-16/h1-12,24H,13H2,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8055 kcal/mol

Physical Properties
Molecular Weight: 360.364 g/mol	logS: -6.43897	SlogP: 4.05867	Reactive groups: 0

Topological Properties
Globularity: 0.0545596	Sterimol/B1: 3.71758	Sterimol/B2: 4.13419	Sterimol/B3: 4.13692
Sterimol/B4: 5.85456	Sterimol/L: 18.0951

Surface and Volume Properties
Accessible surface: 609.777	Positive charged surface: 302.219	Negative charged surface: 303.277	Volume: 336.25
Hydrophobic surface: 509.297	Hydrophilic surface: 100.48

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:

MMs03073002
PUBCHEM-ZINC03759889