MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01501849

Type: Neutral
Formula: C₁₄H₁₁ClN₂O₃

SMILES:

Clc1cc(C(=O)Nc2ccc(cc2)C)c([N+](=O)[O-])cc1

InChI:

InChI=1/C14H11ClN2O3/c1-9-2-5-11(6-3-9)16-14(18)12-8-10(15)4-7-13(12)17(19)20/h2-8H,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8747 kcal/mol

Physical Properties
Molecular Weight: 290.706 g/mol	logS: -5.35331	SlogP: 3.80892	Reactive groups: 0

Topological Properties
Globularity: 0.0670145	Sterimol/B1: 3.4199	Sterimol/B2: 3.81673	Sterimol/B3: 4.92657
Sterimol/B4: 5.26511	Sterimol/L: 15.1664

Surface and Volume Properties
Accessible surface: 500.968	Positive charged surface: 213.018	Negative charged surface: 287.949	Volume: 249.875
Hydrophobic surface: 402.588	Hydrophilic surface: 98.38

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.