MMsINC Database Search


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MMsINC code: MMs02551430

Type: Neutral
Formula: C₇H₃Cl₂NO₄

SMILES:

Clc1c([N+](=O)[O-])c(O)c(cc1Cl)C=O

InChI:

InChI=1/C7H3Cl2NO4/c8-4-1-3(2-11)7(12)6(5(4)9)10(13)14/h1-2,12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0332 kcal/mol

Physical Properties
Molecular Weight: 236.01 g/mol	logS: -3.28785	SlogP: 2.4197	Reactive groups: 1

Topological Properties
Globularity: 0.0426064	Sterimol/B1: 2.74369	Sterimol/B2: 2.98382	Sterimol/B3: 4.42661
Sterimol/B4: 5.25996	Sterimol/L: 10.0826

Surface and Volume Properties
Accessible surface: 362.999	Positive charged surface: 110.677	Negative charged surface: 252.322	Volume: 165.5
Hydrophobic surface: 187.258	Hydrophilic surface: 175.741

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.