MMsINC Database Search


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MMsINC code: MMs02773611

Type: Neutral
Formula: C₂₀H₁₆Cl₂O₅

SMILES:

Clc1c(cccc1Cl)-c1oc(cc1)COC(=O)COc1ccc(OC)cc1

InChI:

InChI=1/C20H16Cl2O5/c1-24-13-5-7-14(8-6-13)25-12-19(23)26-11-15-9-10-18(27-15)16-3-2-4-17(21)20(16)22/h2-10H,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7582 kcal/mol

Physical Properties
Molecular Weight: 407.249 g/mol	logS: -7.27704	SlogP: 5.6506	Reactive groups: 1

Topological Properties
Globularity: 0.0389787	Sterimol/B1: 3.33189	Sterimol/B2: 4.01115	Sterimol/B3: 4.23357
Sterimol/B4: 7.18637	Sterimol/L: 20.5607

Surface and Volume Properties
Accessible surface: 682.054	Positive charged surface: 367.665	Negative charged surface: 314.389	Volume: 353.5
Hydrophobic surface: 605.508	Hydrophilic surface: 76.546

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.