MMsINC Database Search


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MMsINC code: MMs00745750

Type: Neutral
Formula: C₁₉H₂₀Cl₂O₃

SMILES:

Clc1cccc(Cl)c1OCCCOc1ccc(cc1OC)CC=C

InChI:

InChI=1/C19H20Cl2O3/c1-3-6-14-9-10-17(18(13-14)22-2)23-11-5-12-24-19-15(20)7-4-8-16(19)21/h3-4,7-10,13H,1,5-6,11-12H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2033 kcal/mol

Physical Properties
Molecular Weight: 367.272 g/mol	logS: -6.47232	SlogP: 5.57837	Reactive groups: 0

Topological Properties
Globularity: 0.0438277	Sterimol/B1: 2.52374	Sterimol/B2: 4.48116	Sterimol/B3: 4.87414
Sterimol/B4: 8.52434	Sterimol/L: 18.8702

Surface and Volume Properties
Accessible surface: 658.7	Positive charged surface: 382.233	Negative charged surface: 276.467	Volume: 343.375
Hydrophobic surface: 592.249	Hydrophilic surface: 66.451

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.