MMsINC Database Search


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MMsINC code: MMs02277265

Type: Neutral
Formula: C₁₇H₁₃Cl₂NO₄

SMILES:

ClC(Cl)=C(C)c1cc(OC(=O)c2ccc([N+](=O)[O-])cc2)ccc1C

InChI:

InChI=1/C17H13Cl2NO4/c1-10-3-8-14(9-15(10)11(2)16(18)19)24-17(21)12-4-6-13(7-5-12)20(22)23/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.349 kcal/mol

Physical Properties
Molecular Weight: 366.2 g/mol	logS: -6.91149	SlogP: 5.39742	Reactive groups: 0

Topological Properties
Globularity: 0.0650748	Sterimol/B1: 2.92898	Sterimol/B2: 3.46655	Sterimol/B3: 5.22065
Sterimol/B4: 5.85517	Sterimol/L: 16.8687

Surface and Volume Properties
Accessible surface: 578.752	Positive charged surface: 233.441	Negative charged surface: 345.311	Volume: 310.625
Hydrophobic surface: 464.056	Hydrophilic surface: 114.696

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.