MMsINC Database Search


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MMsINC code: MMs01652512

Type: Neutral
Formula: C₁₄H₈ClF₂NO₄

SMILES:

Clc1cc([N+](=O)[O-])ccc1OCC(=O)c1cc(F)c(F)cc1

InChI:

InChI=1/C14H8ClF2NO4/c15-10-6-9(18(20)21)2-4-14(10)22-7-13(19)8-1-3-11(16)12(17)5-8/h1-6H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7475 kcal/mol

Physical Properties
Molecular Weight: 327.67 g/mol	logS: -5.64899	SlogP: 3.7881	Reactive groups: 0

Topological Properties
Globularity: 0.00333809	Sterimol/B1: 2.37333	Sterimol/B2: 2.37578	Sterimol/B3: 4.1224
Sterimol/B4: 5.62557	Sterimol/L: 16.7253

Surface and Volume Properties
Accessible surface: 507.136	Positive charged surface: 176.774	Negative charged surface: 330.362	Volume: 255.25
Hydrophobic surface: 388.763	Hydrophilic surface: 118.373

Pharmacophoric Properties
Hydrogen bond donors: 0	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.