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MMsINC code: MMs00096352

Type: Neutral
Formula: C₁₁H₆ClNO₅

SMILES:

Clc1cc([N+](=O)[O-])ccc1-c1oc(cc1)C(O)=O

InChI:

InChI=1/C11H6ClNO5/c12-8-5-6(13(16)17)1-2-7(8)9-3-4-10(18-9)11(14)15/h1-5H,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1157 kcal/mol

Physical Properties
Molecular Weight: 267.624 g/mol	logS: -5.02555	SlogP: 3.2064	Reactive groups: 0

Topological Properties
Globularity: 0.0388279	Sterimol/B1: 2.33395	Sterimol/B2: 2.40219	Sterimol/B3: 3.53369
Sterimol/B4: 5.89577	Sterimol/L: 14.4128

Surface and Volume Properties
Accessible surface: 440.23	Positive charged surface: 167.431	Negative charged surface: 272.799	Volume: 208.875
Hydrophobic surface: 245.885	Hydrophilic surface: 194.345

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00096353
ASINEX-ZINC00238077