MMsINC Database Search


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MMsINC code: MMs00745988

Type: Neutral
Formula: C₂₀H₂₂Cl₂O₄

SMILES:

Clc1cccc(Cl)c1OCCOCCOc1ccc(cc1OC)CC=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/h3-4,6-9,14H,1,5,10-13H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.261 kcal/mol

Physical Properties
Molecular Weight: 397.298 g/mol	logS: -6.41319	SlogP: 5.20487	Reactive groups: 0

Topological Properties
Globularity: 0.0851114	Sterimol/B1: 2.39247	Sterimol/B2: 3.53103	Sterimol/B3: 6.79368
Sterimol/B4: 6.82266	Sterimol/L: 20.1938

Surface and Volume Properties
Accessible surface: 701.263	Positive charged surface: 438.92	Negative charged surface: 262.343	Volume: 369.5
Hydrophobic surface: 636.569	Hydrophilic surface: 64.694

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: 0

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Ions/Tautomers related molecules: no related molecules available.