MMsINC Database Search


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MMsINC code: MMs00780370

Type: Neutral
Formula: C₁₉H₁₁Cl₂NO₄

SMILES:

Clc1ccc(cc1[N+](=O)[O-])-c1oc(cc1)\C=C\C(=O)c1ccc(Cl)cc1

InChI:

InChI=1/C19H11Cl2NO4/c20-14-4-1-12(2-5-14)18(23)9-6-15-7-10-19(26-15)13-3-8-16(21)17(11-13)22(24)25/h1-11H/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7384 kcal/mol

Physical Properties
Molecular Weight: 388.206 g/mol	logS: -8.36907	SlogP: 6.0577	Reactive groups: 1

Topological Properties
Globularity: 3.45722e-07	Sterimol/B1: 2.09933	Sterimol/B2: 2.10241	Sterimol/B3: 5.49879
Sterimol/B4: 6.38072	Sterimol/L: 17.6072

Surface and Volume Properties
Accessible surface: 617.385	Positive charged surface: 214.079	Negative charged surface: 403.306	Volume: 325.5
Hydrophobic surface: 508.357	Hydrophilic surface: 109.028

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.