MMsINC Database Search


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MMsINC code: MMs00000664

Type: Neutral
Formula: C₁₁H₉Cl₂NO₂

SMILES:

Clc1c2[nH]c(cc2ccc1Cl)C(OCC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9584 kcal/mol

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

Topological Properties
Globularity: 0.0104797	Sterimol/B1: 2.3754	Sterimol/B2: 2.37608	Sterimol/B3: 4.30919
Sterimol/B4: 5.01567	Sterimol/L: 14.7258

Surface and Volume Properties
Accessible surface: 455.037	Positive charged surface: 208.675	Negative charged surface: 241.237	Volume: 216.625
Hydrophobic surface: 367.29	Hydrophilic surface: 87.747

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.