MMsINC Database Search


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MMsINC code: MMs02834185

Type: Neutral
Formula: C₂₀H₂₀ClNO₃

SMILES:

Clc1cc(ccc1)\C=C\C(=O)Nc1cc(ccc1)C(OCCCC)=O

InChI:

InChI=1/C20H20ClNO3/c1-2-3-12-25-20(24)16-7-5-9-18(14-16)22-19(23)11-10-15-6-4-8-17(21)13-15/h4-11,13-14H,2-3,12H2,1H3,(H,22,23)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7368 kcal/mol

Physical Properties
Molecular Weight: 357.837 g/mol	logS: -6.02091	SlogP: 4.9488	Reactive groups: 0

Topological Properties
Globularity: 0.0112301	Sterimol/B1: 2.72033	Sterimol/B2: 3.44718	Sterimol/B3: 3.476
Sterimol/B4: 7.31235	Sterimol/L: 21.8796

Surface and Volume Properties
Accessible surface: 671.955	Positive charged surface: 370.304	Negative charged surface: 301.65	Volume: 342.625
Hydrophobic surface: 563.071	Hydrophilic surface: 108.884

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.