MMsINC Database Search


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MMsINC code: MMs02216242

Type: Neutral
Formula: C₁₄H₁₁Cl₂NO₂

SMILES:

Clc1cc(C)c(OC(=O)Nc2ccc(Cl)cc2)cc1

InChI:

InChI=1/C14H11Cl2NO2/c1-9-8-11(16)4-7-13(9)19-14(18)17-12-5-2-10(15)3-6-12/h2-8H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9073 kcal/mol

Physical Properties
Molecular Weight: 296.153 g/mol	logS: -5.02517	SlogP: 4.91272	Reactive groups: 0

Topological Properties
Globularity: 0.0830155	Sterimol/B1: 2.22324	Sterimol/B2: 2.97088	Sterimol/B3: 3.93288
Sterimol/B4: 6.03301	Sterimol/L: 16.472

Surface and Volume Properties
Accessible surface: 504.388	Positive charged surface: 213.009	Negative charged surface: 291.38	Volume: 257.125
Hydrophobic surface: 460.322	Hydrophilic surface: 44.066

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.