MMsINC Database Search


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MMsINC code: MMs03071625

Type: Ionized
Formula: C₁₇H₁₀ClFNO₃-

SMILES:

Clc1cc(F)c2nc(cc(c2c1)C(=O)[O-])-c1ccccc1OC

InChI:

InChI=1/C17H11ClFNO3/c1-23-15-5-3-2-4-10(15)14-8-12(17(21)22)11-6-9(18)7-13(19)16(11)20-14/h2-8H,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8651 kcal/mol

Physical Properties
Molecular Weight: 330.722 g/mol	logS: -5.6781	SlogP: 3.0664	Reactive groups: 0

Topological Properties
Globularity: 0.0754251	Sterimol/B1: 2.08139	Sterimol/B2: 2.70893	Sterimol/B3: 4.12629
Sterimol/B4: 7.98894	Sterimol/L: 15.3955

Surface and Volume Properties
Accessible surface: 517.717	Positive charged surface: 227.97	Negative charged surface: 281.641	Volume: 281
Hydrophobic surface: 414.365	Hydrophilic surface: 103.352

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs03071624
PUBCHEM-ZINC03757071