MMsINC Database Search


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MMsINC code: MMs01444943

Type: Neutral
Formula: C₁₅H₁₂ClNO₅

SMILES:

Clc1ccc(cc1)COC(=O)c1cc([N+](=O)[O-])c(OC)cc1

InChI:

InChI=1/C15H12ClNO5/c1-21-14-7-4-11(8-13(14)17(19)20)15(18)22-9-10-2-5-12(16)6-3-10/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6638 kcal/mol

Physical Properties
Molecular Weight: 321.716 g/mol	logS: -5.10941	SlogP: 3.8802	Reactive groups: 0

Topological Properties
Globularity: 0.0489642	Sterimol/B1: 2.01448	Sterimol/B2: 3.61648	Sterimol/B3: 3.62222
Sterimol/B4: 7.2626	Sterimol/L: 16.8376

Surface and Volume Properties
Accessible surface: 554.34	Positive charged surface: 276.371	Negative charged surface: 277.969	Volume: 274.375
Hydrophobic surface: 431.27	Hydrophilic surface: 123.07

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.