MMsINC Database Search


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MMsINC code: MMs00746403

Type: Neutral
Formula: C₁₉H₂₂Cl₂O₄

SMILES:

Clc1cc(cc(Cl)c1OCCOCCOc1ccc(cc1OC)C)C

InChI:

InChI=1/C19H22Cl2O4/c1-13-4-5-17(18(12-13)22-3)24-8-6-23-7-9-25-19-15(20)10-14(2)11-16(19)21/h4-5,10-12H,6-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.955 kcal/mol

Physical Properties
Molecular Weight: 385.287 g/mol	logS: -5.88942	SlogP: 5.09324	Reactive groups: 0

Topological Properties
Globularity: 0.0857456	Sterimol/B1: 2.84469	Sterimol/B2: 3.23815	Sterimol/B3: 6.6022
Sterimol/B4: 7.16266	Sterimol/L: 18.3227

Surface and Volume Properties
Accessible surface: 680.338	Positive charged surface: 429.32	Negative charged surface: 251.018	Volume: 358.75
Hydrophobic surface: 662.992	Hydrophilic surface: 17.346

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.