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MMsINC code: MMs00075124

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₃

SMILES:

Clc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1CC

InChI:

InChI=1/C15H13ClN2O3/c1-2-10-5-3-4-6-14(10)17-15(19)12-9-11(18(20)21)7-8-13(12)16/h3-9H,2H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9658 kcal/mol

Physical Properties
Molecular Weight: 304.733 g/mol	logS: -5.55508	SlogP: 4.06287	Reactive groups: 0

Topological Properties
Globularity: 0.0317338	Sterimol/B1: 2.26768	Sterimol/B2: 2.45513	Sterimol/B3: 3.40913
Sterimol/B4: 8.28304	Sterimol/L: 14.2022

Surface and Volume Properties
Accessible surface: 504.75	Positive charged surface: 223.473	Negative charged surface: 281.277	Volume: 267.75
Hydrophobic surface: 386.637	Hydrophilic surface: 118.113

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

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Ions/Tautomers related molecules: no related molecules available.