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MMsINC code: MMs02126043

Type: Neutral
Formula: C₂₀H₂₄Cl₂O₄

SMILES:

Clc1c(OCC(O)=O)cc2c(C(=O)C(C2)(CCCC)C2CCCC2)c1Cl

InChI:

InChI=1/C20H24Cl2O4/c1-2-3-8-20(13-6-4-5-7-13)10-12-9-14(26-11-15(23)24)17(21)18(22)16(12)19(20)25/h9,13H,2-8,10-11H2,1H3,(H,23,24)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5344 kcal/mol

Physical Properties
Molecular Weight: 399.314 g/mol	logS: -7.17842	SlogP: 5.56237	Reactive groups: 0

Topological Properties
Globularity: 0.204036	Sterimol/B1: 2.32597	Sterimol/B2: 3.25812	Sterimol/B3: 6.87366
Sterimol/B4: 10.8586	Sterimol/L: 14.7072

Surface and Volume Properties
Accessible surface: 637.648	Positive charged surface: 377.544	Negative charged surface: 260.104	Volume: 359.75
Hydrophobic surface: 488.565	Hydrophilic surface: 149.083

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02126044
LOPAC-ZINC03874840