MMsINC Database Search


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MMsINC code: MMs00628149

Type: Neutral
Formula: C₁₇H₁₅Cl₂NO

SMILES:

Clc1cc(Cl)ccc1\C=C\C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C17H15Cl2NO/c1-12(13-5-3-2-4-6-13)20-17(21)10-8-14-7-9-15(18)11-16(14)19/h2-12H,1H3,(H,20,21)/b10-8+/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8975 kcal/mol

Physical Properties
Molecular Weight: 320.219 g/mol	logS: -5.60052	SlogP: 4.9795	Reactive groups: 0

Topological Properties
Globularity: 0.042866	Sterimol/B1: 2.28409	Sterimol/B2: 2.84106	Sterimol/B3: 4.88239
Sterimol/B4: 6.27231	Sterimol/L: 17.548

Surface and Volume Properties
Accessible surface: 571.739	Positive charged surface: 240.272	Negative charged surface: 331.467	Volume: 298.5
Hydrophobic surface: 512.238	Hydrophilic surface: 59.501

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.