MMsINC Database Search


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MMsINC code: MMs03345058

Type: Neutral
Formula: C₁₇H₁₅Cl₂NO

SMILES:

Clc1ccccc1\C=C\C(=O)NCCc1cc(Cl)ccc1

InChI:

InChI=1/C17H15Cl2NO/c18-15-6-3-4-13(12-15)10-11-20-17(21)9-8-14-5-1-2-7-16(14)19/h1-9,12H,10-11H2,(H,20,21)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6719 kcal/mol

Physical Properties
Molecular Weight: 320.219 g/mol	logS: -5.33478	SlogP: 4.36547	Reactive groups: 0

Topological Properties
Globularity: 0.0355581	Sterimol/B1: 2.54758	Sterimol/B2: 3.74443	Sterimol/B3: 4.61135
Sterimol/B4: 6.49053	Sterimol/L: 18.789

Surface and Volume Properties
Accessible surface: 580.612	Positive charged surface: 256.48	Negative charged surface: 324.132	Volume: 298.5
Hydrophobic surface: 528.931	Hydrophilic surface: 51.681

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.