MMsINC Database Search


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MMsINC code: MMs02903825

Type: Neutral
Formula: C₁₁H₆ClNO₄

SMILES:

ClC(=O)c1oc(cc1)-c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C11H6ClNO4/c12-11(14)10-6-5-9(17-10)7-3-1-2-4-8(7)13(15)16/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3247 kcal/mol

Physical Properties
Molecular Weight: 251.625 g/mol	logS: -5.44801	SlogP: 3.2338	Reactive groups: 1

Topological Properties
Globularity: 0.0518444	Sterimol/B1: 2.52565	Sterimol/B2: 2.78768	Sterimol/B3: 3.28366
Sterimol/B4: 6.33674	Sterimol/L: 13.7009

Surface and Volume Properties
Accessible surface: 417.937	Positive charged surface: 147.655	Negative charged surface: 270.282	Volume: 201
Hydrophobic surface: 233.567	Hydrophilic surface: 184.37

Pharmacophoric Properties
Hydrogen bond donors: 0	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.