MMsINC Database Search


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MMsINC code: MMs03538211

Type: Neutral
Formula: C₁₂H₇Cl₂NO₄

SMILES:

Clc1cc(Cl)ccc1Oc1cc(O)c([N+](=O)[O-])cc1

InChI:

InChI=1/C12H7Cl2NO4/c13-7-1-4-12(9(14)5-7)19-8-2-3-10(15(17)18)11(16)6-8/h1-6,16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6784 kcal/mol

Physical Properties
Molecular Weight: 300.097 g/mol	logS: -5.06445	SlogP: 4.3995	Reactive groups: 0

Topological Properties
Globularity: 0.0878102	Sterimol/B1: 2.26913	Sterimol/B2: 3.40472	Sterimol/B3: 4.42902
Sterimol/B4: 4.97512	Sterimol/L: 14.3846

Surface and Volume Properties
Accessible surface: 472.115	Positive charged surface: 164.982	Negative charged surface: 307.133	Volume: 232.875
Hydrophobic surface: 352.714	Hydrophilic surface: 119.401

Pharmacophoric Properties
Hydrogen bond donors: 1	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.