MMsINC Database Search


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MMsINC code: MMs00043858

Type: Neutral
Formula: C₁₃H₇ClFNO₄

SMILES:

Clc1ccccc1C(Oc1cc(F)ccc1[N+](=O)[O-])=O

InChI:

InChI=1/C13H7ClFNO4/c14-10-4-2-1-3-9(10)13(17)20-12-7-8(15)5-6-11(12)16(18)19/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7294 kcal/mol

Physical Properties
Molecular Weight: 295.653 g/mol	logS: -5.31844	SlogP: 3.6065	Reactive groups: 0

Topological Properties
Globularity: 0.104951	Sterimol/B1: 2.47513	Sterimol/B2: 3.96826	Sterimol/B3: 5.33565
Sterimol/B4: 6.19326	Sterimol/L: 14.1688

Surface and Volume Properties
Accessible surface: 465.337	Positive charged surface: 178.389	Negative charged surface: 286.948	Volume: 233.625
Hydrophobic surface: 381.655	Hydrophilic surface: 83.682

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.