MMsINC Database Search


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MMsINC code: MMs02114266

Type: Ionized
Formula: C₁₃H₇ClFO₃-

SMILES:

Clc1ccc(Oc2ccc(cc2)C(=O)[O-])cc1F

InChI:

InChI=1/C13H8ClFO3/c14-11-6-5-10(7-12(11)15)18-9-3-1-8(2-4-9)13(16)17/h1-7H,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6686 kcal/mol

Physical Properties
Molecular Weight: 265.647 g/mol	logS: -4.42671	SlogP: 2.6349	Reactive groups: 0

Topological Properties
Globularity: 0.120066	Sterimol/B1: 2.80288	Sterimol/B2: 2.9545	Sterimol/B3: 4.64676
Sterimol/B4: 5.08611	Sterimol/L: 14.6407

Surface and Volume Properties
Accessible surface: 448.496	Positive charged surface: 171.91	Negative charged surface: 276.586	Volume: 222.375
Hydrophobic surface: 358.784	Hydrophilic surface: 89.712

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02114265
KEYORGANICS-ZINC03884120