MMsINC Database Search


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MMsINC code: MMs00100321

Type: Neutral
Formula: C₁₃H₉Cl₂NO₂

SMILES:

Clc1cc(NC(=O)c2ccccc2O)ccc1Cl

InChI:

InChI=1/C13H9Cl2NO2/c14-10-6-5-8(7-11(10)15)16-13(18)9-3-1-2-4-12(9)17/h1-7,17H,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0628 kcal/mol

Physical Properties
Molecular Weight: 282.126 g/mol	logS: -4.4615	SlogP: 3.9513	Reactive groups: 0

Topological Properties
Globularity: 0.0263283	Sterimol/B1: 2.48036	Sterimol/B2: 2.81148	Sterimol/B3: 3.13366
Sterimol/B4: 6.08254	Sterimol/L: 15.4317

Surface and Volume Properties
Accessible surface: 470.36	Positive charged surface: 200.142	Negative charged surface: 270.218	Volume: 238.125
Hydrophobic surface: 397.946	Hydrophilic surface: 72.414

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: no related molecules available.