MMsINC Database Search


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MMsINC code: MMs03070286

Type: Ionized
Formula: C₁₇H₁₃FNO₂-

SMILES:

Fc1ccc(cc1)-c1[nH]c2c(cc(cc2)C)c1CC(=O)[O-]

InChI:

InChI=1/C17H14FNO2/c1-10-2-7-15-13(8-10)14(9-16(20)21)17(19-15)11-3-5-12(18)6-4-11/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)=50.6188 kcal/mol

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

Topological Properties
Globularity: 0.0759341	Sterimol/B1: 3.39288	Sterimol/B2: 4.07913	Sterimol/B3: 4.98429
Sterimol/B4: 5.0608	Sterimol/L: 15.3007

Surface and Volume Properties
Accessible surface: 505.374	Positive charged surface: 254.585	Negative charged surface: 246.338	Volume: 264
Hydrophobic surface: 405.843	Hydrophilic surface: 99.531

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

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Parent related molecule:

MMs03070285
PUBCHEM-ZINC03752541