MMsINC Database Search


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MMsINC code: MMs00715519

Type: Neutral
Formula: C₂₀H₂₀Cl₂O₅

SMILES:

Clc1cc(Cl)ccc1OCCCC(Oc1ccc(cc1)C(OCCC)=O)=O

InChI:

InChI=1/C20H20Cl2O5/c1-2-11-26-20(24)14-5-8-16(9-6-14)27-19(23)4-3-12-25-18-10-7-15(21)13-17(18)22/h5-10,13H,2-4,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8646 kcal/mol

Physical Properties
Molecular Weight: 411.281 g/mol	logS: -6.03874	SlogP: 5.3248	Reactive groups: 0

Topological Properties
Globularity: 0.023681	Sterimol/B1: 2.59645	Sterimol/B2: 4.26053	Sterimol/B3: 4.63834
Sterimol/B4: 4.92815	Sterimol/L: 25.3152

Surface and Volume Properties
Accessible surface: 724.498	Positive charged surface: 389.052	Negative charged surface: 335.446	Volume: 367.25
Hydrophobic surface: 628.093	Hydrophilic surface: 96.405

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.