MMsINC Database Search


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MMsINC code: MMs00628647

Type: Neutral
Formula: C₁₈H₁₅Cl₂NO

SMILES:

Clc1cc(ccc1Cl)\C=C\C(=O)N1CCc2c(C1)cccc2

InChI:

InChI=1/C18H15Cl2NO/c19-16-7-5-13(11-17(16)20)6-8-18(22)21-10-9-14-3-1-2-4-15(14)12-21/h1-8,11H,9-10,12H2/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.538 kcal/mol

Physical Properties
Molecular Weight: 332.23 g/mol	logS: -5.35119	SlogP: 4.85787	Reactive groups: 0

Topological Properties
Globularity: 0.0334142	Sterimol/B1: 2.097	Sterimol/B2: 3.74121	Sterimol/B3: 4.23994
Sterimol/B4: 6.34408	Sterimol/L: 16.6234

Surface and Volume Properties
Accessible surface: 568.147	Positive charged surface: 260.03	Negative charged surface: 308.117	Volume: 302.75
Hydrophobic surface: 532.033	Hydrophilic surface: 36.114

Pharmacophoric Properties
Hydrogen bond donors: 0	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.