MMsINC Database Search


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MMsINC code: MMs03067419

Type: Ionized
Formula: C₁₆H₁₀ClFNO₂-

SMILES:

Clc1ccccc1-c1[nH]c2c(cccc2F)c1CC(=O)[O-]

InChI:

InChI=1/C16H11ClFNO2/c17-12-6-2-1-4-10(12)15-11(8-14(20)21)9-5-3-7-13(18)16(9)19-15/h1-7,19H,8H2,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4915 kcal/mol

Physical Properties
Molecular Weight: 302.712 g/mol	logS: -5.39055	SlogP: 2.91977	Reactive groups: 0

Topological Properties
Globularity: 0.0739464	Sterimol/B1: 2.12427	Sterimol/B2: 4.74431	Sterimol/B3: 5.02561
Sterimol/B4: 5.21056	Sterimol/L: 13.9527

Surface and Volume Properties
Accessible surface: 482.199	Positive charged surface: 202.272	Negative charged surface: 274.995	Volume: 263.5
Hydrophobic surface: 394.234	Hydrophilic surface: 87.965

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:

MMs03067418
PUBCHEM-ZINC03742505