MMsINC Database Search


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MMsINC code: MMs00624972

Type: Neutral
Formula: C₁₂H₈ClNO₃

SMILES:

Clc1cc([N+](=O)[O-])c(Oc2ccccc2)cc1

InChI:

InChI=1/C12H8ClNO3/c13-9-6-7-12(11(8-9)14(15)16)17-10-4-2-1-3-5-10/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3805 kcal/mol

Physical Properties
Molecular Weight: 249.653 g/mol	logS: -4.69211	SlogP: 4.0405	Reactive groups: 0

Topological Properties
Globularity: 0.1028	Sterimol/B1: 3.33921	Sterimol/B2: 3.36895	Sterimol/B3: 4.24782
Sterimol/B4: 5.13324	Sterimol/L: 12.8311

Surface and Volume Properties
Accessible surface: 434.395	Positive charged surface: 170.086	Negative charged surface: 264.31	Volume: 209.625
Hydrophobic surface: 354.481	Hydrophilic surface: 79.914

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.