MMsINC Database Search


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MMsINC code: MMs00778292

Type: Neutral
Formula: C₁₉H₂₀Cl₂O₃

SMILES:

Clc1c(OCCCOc2ccc(cc2OC)CC=C)cccc1Cl

InChI:

InChI=1/C19H20Cl2O3/c1-3-6-14-9-10-16(18(13-14)22-2)23-11-5-12-24-17-8-4-7-15(20)19(17)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)=94.4752 kcal/mol

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

Topological Properties
Globularity: 0.0176995	Sterimol/B1: 2.53728	Sterimol/B2: 2.84152	Sterimol/B3: 3.30986
Sterimol/B4: 8.5046	Sterimol/L: 20.053

Surface and Volume Properties
Accessible surface: 673.167	Positive charged surface: 394.109	Negative charged surface: 279.057	Volume: 343.75
Hydrophobic surface: 610.358	Hydrophilic surface: 62.809

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.