MMsINC Database Search


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MMsINC code: MMs02742198

Type: Neutral
Formula: C₁₄H₉Cl₂NO₅

SMILES:

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

InChI:

InChI=1/C14H9Cl2NO5/c1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(15)6-11(13)16/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1355 kcal/mol

Physical Properties
Molecular Weight: 342.134 g/mol	logS: -5.80813	SlogP: 4.4805	Reactive groups: 0

Topological Properties
Globularity: 0.106231	Sterimol/B1: 2.43482	Sterimol/B2: 4.08266	Sterimol/B3: 4.38815
Sterimol/B4: 7.92381	Sterimol/L: 13.6196

Surface and Volume Properties
Accessible surface: 533.36	Positive charged surface: 222.307	Negative charged surface: 311.053	Volume: 272.125
Hydrophobic surface: 432.502	Hydrophilic surface: 100.858

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.