MMsINC Database Search


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MMsINC code: MMs00621383

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₄

SMILES:

Clc1cc(C(=O)Nc2cccc([N+](=O)[O-])c2C)c(OC)cc1

InChI:

InChI=1/C15H13ClN2O4/c1-9-12(4-3-5-13(9)18(20)21)17-15(19)11-8-10(16)6-7-14(11)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)=108.812 kcal/mol

Physical Properties
Molecular Weight: 320.732 g/mol	logS: -5.09024	SlogP: 3.81752	Reactive groups: 0

Topological Properties
Globularity: 0.0245563	Sterimol/B1: 2.366	Sterimol/B2: 3.27202	Sterimol/B3: 4.30366
Sterimol/B4: 6.71488	Sterimol/L: 14.8915

Surface and Volume Properties
Accessible surface: 524.891	Positive charged surface: 256.483	Negative charged surface: 268.408	Volume: 274.5
Hydrophobic surface: 423.202	Hydrophilic surface: 101.689

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.