MMsINC Database Search


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MMsINC code: MMs01355143

Type: Neutral
Formula: C₁₆H₉Cl₂NO₄

SMILES:

Clc1cc(Cl)cc2c1OC(=C(C)C2=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H9Cl2NO4/c1-8-14(20)12-6-10(17)7-13(18)16(12)23-15(8)9-2-4-11(5-3-9)19(21)22/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4439 kcal/mol

Physical Properties
Molecular Weight: 350.157 g/mol	logS: -6.82425	SlogP: 4.9079	Reactive groups: 1

Topological Properties
Globularity: 0.0409696	Sterimol/B1: 2.28049	Sterimol/B2: 2.4839	Sterimol/B3: 3.44907
Sterimol/B4: 8.00331	Sterimol/L: 16.8752

Surface and Volume Properties
Accessible surface: 531.269	Positive charged surface: 184.384	Negative charged surface: 346.885	Volume: 282.625
Hydrophobic surface: 412.824	Hydrophilic surface: 118.445

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.