MMsINC Database Search


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MMsINC code: MMs02564478

Type: Neutral
Formula: C₁₉H₂₂Cl₂O₃

SMILES:

Clc1cc2c(OC(=O)C(CCCCCC)=C2C)cc1OCC(Cl)=C

InChI:

InChI=1/C19H22Cl2O3/c1-4-5-6-7-8-14-13(3)15-9-16(21)18(23-11-12(2)20)10-17(15)24-19(14)22/h9-10H,2,4-8,11H2,1,3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.774 kcal/mol

Physical Properties
Molecular Weight: 369.288 g/mol	logS: -7.80618	SlogP: 6.2431	Reactive groups: 0

Topological Properties
Globularity: 0.0439184	Sterimol/B1: 2.92286	Sterimol/B2: 3.15233	Sterimol/B3: 5.16137
Sterimol/B4: 6.01403	Sterimol/L: 21.0673

Surface and Volume Properties
Accessible surface: 649.965	Positive charged surface: 348.233	Negative charged surface: 301.732	Volume: 345.375
Hydrophobic surface: 529.385	Hydrophilic surface: 120.58

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.