MMsINC Database Search


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MMsINC code: MMs03138142

Type: Neutral
Formula: C₁₃H₇Cl₂NO₄

SMILES:

Clc1cc([N+](=O)[O-])c(cc1)C(Oc1ccc(Cl)cc1)=O

InChI:

InChI=1/C13H7Cl2NO4/c14-8-1-4-10(5-2-8)20-13(17)11-6-3-9(15)7-12(11)16(18)19/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4258 kcal/mol

Physical Properties
Molecular Weight: 312.108 g/mol	logS: -5.75775	SlogP: 4.1208	Reactive groups: 0

Topological Properties
Globularity: 0.0140427	Sterimol/B1: 2.097	Sterimol/B2: 3.58644	Sterimol/B3: 4.14473
Sterimol/B4: 4.98072	Sterimol/L: 16.556

Surface and Volume Properties
Accessible surface: 488.609	Positive charged surface: 157.253	Negative charged surface: 331.357	Volume: 244.75
Hydrophobic surface: 398.608	Hydrophilic surface: 90.001

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.