MMsINC Database Search


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MMsINC code: MMs01591575

Type: Neutral
Formula: C₁₆H₁₁Cl₂NO₅

SMILES:

Clc1ccc(Cl)cc1C(=O)\C=C\c1cc([N+](=O)[O-])c(O)c(OC)c1

InChI:

InChI=1/C16H11Cl2NO5/c1-24-15-7-9(6-13(16(15)21)19(22)23)2-5-14(20)11-8-10(17)3-4-12(11)18/h2-8,21H,1H3/b5-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.782 kcal/mol

Physical Properties
Molecular Weight: 368.172 g/mol	logS: -5.91075	SlogP: 4.5119	Reactive groups: 1

Topological Properties
Globularity: 0.00408162	Sterimol/B1: 2.36586	Sterimol/B2: 2.38403	Sterimol/B3: 2.96065
Sterimol/B4: 8.00424	Sterimol/L: 16.02

Surface and Volume Properties
Accessible surface: 576.298	Positive charged surface: 239.831	Negative charged surface: 336.467	Volume: 298.5
Hydrophobic surface: 423.655	Hydrophilic surface: 152.643

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.