MMsINC Database Search


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MMsINC code: MMs00742614

Type: Neutral
Formula: C₁₉H₂₀Cl₂O₃

SMILES:

Clc1cc(Cl)ccc1OCCCOc1ccc(cc1OC)CC=C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3246 kcal/mol

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

Topological Properties
Globularity: 0.0176488	Sterimol/B1: 2.53897	Sterimol/B2: 2.84922	Sterimol/B3: 3.29967
Sterimol/B4: 8.52423	Sterimol/L: 20.0022

Surface and Volume Properties
Accessible surface: 676.504	Positive charged surface: 387.656	Negative charged surface: 288.848	Volume: 344.5
Hydrophobic surface: 613.694	Hydrophilic surface: 62.81

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.