MMsINC Database Search


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MMsINC code: MMs00453784

Type: Neutral
Formula: C₉H₄BrClO₂

SMILES:

BrC=1C(Oc2c(cccc2)C=1Cl)=O

InChI:

InChI=1/C9H4BrClO2/c10-7-8(11)5-3-1-2-4-6(5)13-9(7)12/h1-4H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8174 kcal/mol

Physical Properties
Molecular Weight: 259.486 g/mol	logS: -4.76091	SlogP: 3.0168	Reactive groups: 0

Topological Properties
Globularity: 1.77622e-07	Sterimol/B1: 2.1636	Sterimol/B2: 2.1684	Sterimol/B3: 3.98897
Sterimol/B4: 4.78121	Sterimol/L: 11.3844

Surface and Volume Properties
Accessible surface: 365.522	Positive charged surface: 120.254	Negative charged surface: 245.269	Volume: 179.125
Hydrophobic surface: 307.834	Hydrophilic surface: 57.688

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.