MMsINC Database Search


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MMsINC code: MMs01230672

Type: Neutral
Formula: C₁₄H₁₀ClFN₂O₄

SMILES:

Clc1cc(C(=O)Nc2cc([N+](=O)[O-])c(F)cc2)c(OC)cc1

InChI:

InChI=1/C14H10ClFN2O4/c1-22-13-5-2-8(15)6-10(13)14(19)17-9-3-4-11(16)12(7-9)18(20)21/h2-7H,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1587 kcal/mol

Physical Properties
Molecular Weight: 324.695 g/mol	logS: -5.22475	SlogP: 3.6482	Reactive groups: 0

Topological Properties
Globularity: 0.025179	Sterimol/B1: 2.46696	Sterimol/B2: 2.53648	Sterimol/B3: 3.34868
Sterimol/B4: 8.57368	Sterimol/L: 15.0827

Surface and Volume Properties
Accessible surface: 519.076	Positive charged surface: 240.059	Negative charged surface: 279.018	Volume: 262.125
Hydrophobic surface: 406.169	Hydrophilic surface: 112.907

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.