MMsINC Database Search


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MMsINC code: MMs00745976

Type: Neutral
Formula: C₁₈H₂₀Cl₂O₄

SMILES:

Clc1cc(Cl)cc(C)c1OCCCOc1c(OC)cccc1OC

InChI:

InChI=1/C18H20Cl2O4/c1-12-10-13(19)11-14(20)17(12)23-8-5-9-24-18-15(21-2)6-4-7-16(18)22-3/h4,6-7,10-11H,5,8-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1922 kcal/mol

Physical Properties
Molecular Weight: 371.26 g/mol	logS: -5.21156	SlogP: 5.16692	Reactive groups: 0

Topological Properties
Globularity: 0.0332906	Sterimol/B1: 2.87153	Sterimol/B2: 3.82881	Sterimol/B3: 4.10656
Sterimol/B4: 8.0139	Sterimol/L: 18.1458

Surface and Volume Properties
Accessible surface: 644.353	Positive charged surface: 394.3	Negative charged surface: 250.053	Volume: 339
Hydrophobic surface: 624.789	Hydrophilic surface: 19.564

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.