MMsINC Database Search


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MMsINC code: MMs00002286

Type: Neutral
Formula: C₁₁H₉Cl₂NO₂

SMILES:

Clc1c2cc([nH]c2ccc1Cl)C(OCC)=O

InChI:

InChI=1/C11H9Cl2NO2/c1-2-16-11(15)9-5-6-8(14-9)4-3-7(12)10(6)13/h3-5,14H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9406 kcal/mol

Physical Properties
Molecular Weight: 258.104 g/mol	logS: -4.00522	SlogP: 3.6514	Reactive groups: 0

Topological Properties
Globularity: 0.0103252	Sterimol/B1: 2.37525	Sterimol/B2: 2.37583	Sterimol/B3: 3.35167
Sterimol/B4: 5.58627	Sterimol/L: 15.4751

Surface and Volume Properties
Accessible surface: 453.339	Positive charged surface: 209.08	Negative charged surface: 238.846	Volume: 214.125
Hydrophobic surface: 359.98	Hydrophilic surface: 93.359

Pharmacophoric Properties
Hydrogen bond donors: 1	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.