MMsINC Database Search


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MMsINC code: MMs03071043

Type: Ionized
Formula: C₁₈H₁₂F₂NO₂-

SMILES:

Fc1ccc(F)cc1-c1nc2c(ccc(C)c2C)c(c1)C(=O)[O-]

InChI:

InChI=1/C18H13F2NO2/c1-9-3-5-12-13(18(22)23)8-16(21-17(12)10(9)2)14-7-11(19)4-6-15(14)20/h3-8H,1-2H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7361 kcal/mol

Physical Properties
Molecular Weight: 312.295 g/mol	logS: -5.8228	SlogP: 3.16034	Reactive groups: 0

Topological Properties
Globularity: 0.0441214	Sterimol/B1: 2.84035	Sterimol/B2: 2.92096	Sterimol/B3: 3.30112
Sterimol/B4: 7.87865	Sterimol/L: 14.6983

Surface and Volume Properties
Accessible surface: 516.872	Positive charged surface: 240.123	Negative charged surface: 268.135	Volume: 279.25
Hydrophobic surface: 422.85	Hydrophilic surface: 94.022

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03071042
PUBCHEM-ZINC03756355