MMsINC Database Search


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MMsINC code: MMs03161215

Type: Neutral
Formula: C₁₈H₁₈ClNO

SMILES:

Clc1ccccc1\C=C\C(=O)N(CC)c1ccccc1C

InChI:

InChI=1/C18H18ClNO/c1-3-20(17-11-7-4-8-14(17)2)18(21)13-12-15-9-5-6-10-16(15)19/h4-13H,3H2,1-2H3/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.208 kcal/mol

Physical Properties
Molecular Weight: 299.801 g/mol	logS: -4.97667	SlogP: 4.71472	Reactive groups: 0

Topological Properties
Globularity: 0.0931207	Sterimol/B1: 2.47292	Sterimol/B2: 3.97439	Sterimol/B3: 4.20732
Sterimol/B4: 7.58797	Sterimol/L: 16.4179

Surface and Volume Properties
Accessible surface: 548.639	Positive charged surface: 273.003	Negative charged surface: 275.636	Volume: 299.25
Hydrophobic surface: 506.691	Hydrophilic surface: 41.948

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.