MMsINC Database Search


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MMsINC code: MMs02151733

Type: Neutral
Formula: C₁₆H₉ClN₂O₅

SMILES:

Clc1ccc(cc1)C(=O)NC1=Cc2cc([N+](=O)[O-])ccc2OC1=O

InChI:

InChI=1/C16H9ClN2O5/c17-11-3-1-9(2-4-11)15(20)18-13-8-10-7-12(19(22)23)5-6-14(10)24-16(13)21/h1-8H,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.233 kcal/mol

Physical Properties
Molecular Weight: 344.71 g/mol	logS: -6.30154	SlogP: 2.9381	Reactive groups: 0

Topological Properties
Globularity: 0.0255301	Sterimol/B1: 2.097	Sterimol/B2: 3.21351	Sterimol/B3: 4.35317
Sterimol/B4: 5.41287	Sterimol/L: 18.9212

Surface and Volume Properties
Accessible surface: 540.458	Positive charged surface: 200.294	Negative charged surface: 340.164	Volume: 280.125
Hydrophobic surface: 367.891	Hydrophilic surface: 172.567

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.