MMsINC Database Search


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MMsINC code: MMs00784937

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₄

SMILES:

Clc1cc(ccc1C(=O)Nc1ccc([N+](=O)[O-])cc1OC)C

InChI:

InChI=1/C15H13ClN2O4/c1-9-3-5-11(12(16)7-9)15(19)17-13-6-4-10(18(20)21)8-14(13)22-2/h3-8H,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.715 kcal/mol

Physical Properties
Molecular Weight: 320.732 g/mol	logS: -5.40369	SlogP: 3.81752	Reactive groups: 0

Topological Properties
Globularity: 0.0177336	Sterimol/B1: 2.53816	Sterimol/B2: 3.10137	Sterimol/B3: 4.96052
Sterimol/B4: 5.54834	Sterimol/L: 16.622

Surface and Volume Properties
Accessible surface: 537.924	Positive charged surface: 270.668	Negative charged surface: 267.256	Volume: 276.375
Hydrophobic surface: 424.382	Hydrophilic surface: 113.542

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.