MMsINC Database Search


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MMsINC code: MMs00778101

Type: Neutral
Formula: C₂₀H₂₂Cl₂O₄

SMILES:

Clc1cccc(Cl)c1OCCOCCOc1ccc(cc1OC)\C=C\C

InChI:

InChI=1/C20H22Cl2O4/c1-3-5-15-8-9-18(19(14-15)23-2)25-12-10-24-11-13-26-20-16(21)6-4-7-17(20)22/h3-9,14H,10-13H2,1-2H3/b5-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.198 kcal/mol

Physical Properties
Molecular Weight: 397.298 g/mol	logS: -6.36867	SlogP: 5.5095	Reactive groups: 0

Topological Properties
Globularity: 0.103794	Sterimol/B1: 2.49358	Sterimol/B2: 4.04007	Sterimol/B3: 6.50383
Sterimol/B4: 7.54875	Sterimol/L: 19.865

Surface and Volume Properties
Accessible surface: 697.087	Positive charged surface: 429.709	Negative charged surface: 267.378	Volume: 372.625
Hydrophobic surface: 665.728	Hydrophilic surface: 31.359

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.