MMsINC Database Search


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MMsINC code: MMs01207671

Type: Ionized
Formula: C₁₇H₁₂ClFNO₂-

SMILES:

Clc1cc2c([nH]cc2C(CC(=O)[O-])c2ccccc2F)cc1

InChI:

InChI=1/C17H13ClFNO2/c18-10-5-6-16-13(7-10)14(9-20-16)12(8-17(21)22)11-3-1-2-4-15(11)19/h1-7,9,12,20H,8H2,(H,21,22)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8929 kcal/mol

Physical Properties
Molecular Weight: 316.739 g/mol	logS: -4.51975	SlogP: 3.2323	Reactive groups: 0

Topological Properties
Globularity: 0.293527	Sterimol/B1: 2.47703	Sterimol/B2: 3.9856	Sterimol/B3: 6.11425
Sterimol/B4: 7.32479	Sterimol/L: 11.8493

Surface and Volume Properties
Accessible surface: 514.644	Positive charged surface: 217.837	Negative charged surface: 293.178	Volume: 278.125
Hydrophobic surface: 390.995	Hydrophilic surface: 123.649

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs01207670
COMGENEX-ZINC06775502