MMsINC Database Search


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MMsINC code: MMs02127659

Type: Neutral
Formula: C₁₄H₉Cl₂NO₄

SMILES:

Clc1cc(cc(Cl)c1OC(=O)c1ccccc1[N+](=O)[O-])C

InChI:

InChI=1/C14H9Cl2NO4/c1-8-6-10(15)13(11(16)7-8)21-14(18)9-4-2-3-5-12(9)17(19)20/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3855 kcal/mol

Physical Properties
Molecular Weight: 326.135 g/mol	logS: -6.23167	SlogP: 4.42922	Reactive groups: 0

Topological Properties
Globularity: 0.0301009	Sterimol/B1: 2.85869	Sterimol/B2: 3.85781	Sterimol/B3: 4.82344
Sterimol/B4: 5.01057	Sterimol/L: 15.1484

Surface and Volume Properties
Accessible surface: 495.424	Positive charged surface: 189.462	Negative charged surface: 305.961	Volume: 263.125
Hydrophobic surface: 414.542	Hydrophilic surface: 80.882

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.