MMsINC Database Search


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MMsINC code: MMs00603730

Type: Neutral
Formula: C₁₅H₁₁ClN₂O₅

SMILES:

Clc1ccc([N+](=O)[O-])cc1C(Oc1ccc(NC(=O)C)cc1)=O

InChI:

InChI=1/C15H11ClN2O5/c1-9(19)17-10-2-5-12(6-3-10)23-15(20)13-8-11(18(21)22)4-7-14(13)16/h2-8H,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.234 kcal/mol

Physical Properties
Molecular Weight: 334.715 g/mol	logS: -5.23291	SlogP: 3.4258	Reactive groups: 0

Topological Properties
Globularity: 0.0456832	Sterimol/B1: 2.85308	Sterimol/B2: 4.44468	Sterimol/B3: 4.97267
Sterimol/B4: 5.09166	Sterimol/L: 17.6263

Surface and Volume Properties
Accessible surface: 543.336	Positive charged surface: 241.327	Negative charged surface: 302.009	Volume: 279.125
Hydrophobic surface: 388.433	Hydrophilic surface: 154.903

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.