MMsINC Database Search


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MMsINC code: MMs02752986

Type: Neutral
Formula: C₁₉H₁₈Cl₂O₄

SMILES:

Clc1ccc(Cl)cc1OCc1ccc(cc1)C(OCC1OCCC1)=O

InChI:

InChI=1/C19H18Cl2O4/c20-15-7-8-17(21)18(10-15)24-11-13-3-5-14(6-4-13)19(22)25-12-16-2-1-9-23-16/h3-8,10,16H,1-2,9,11-12H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7212 kcal/mol

Physical Properties
Molecular Weight: 381.255 g/mol	logS: -5.74849	SlogP: 5.1746	Reactive groups: 0

Topological Properties
Globularity: 0.0417131	Sterimol/B1: 2.84452	Sterimol/B2: 3.51118	Sterimol/B3: 5.86502
Sterimol/B4: 5.89664	Sterimol/L: 20.6369

Surface and Volume Properties
Accessible surface: 654.599	Positive charged surface: 352.09	Negative charged surface: 302.509	Volume: 340.25
Hydrophobic surface: 602.704	Hydrophilic surface: 51.895

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.