MMsINC Database Search


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MMsINC code: MMs02575854

Type: Neutral
Formula: C₂₀H₁₆Cl₂O₅

SMILES:

Clc1cc(Cl)ccc1C=1Oc2c(cccc2)C(=O)C=1OCC(OCCC)=O

InChI:

InChI=1/C20H16Cl2O5/c1-2-9-25-17(23)11-26-20-18(24)14-5-3-4-6-16(14)27-19(20)13-8-7-12(21)10-15(13)22/h3-8,10H,2,9,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1175 kcal/mol

Physical Properties
Molecular Weight: 407.249 g/mol	logS: -7.04063	SlogP: 4.9071	Reactive groups: 1

Topological Properties
Globularity: 0.0536861	Sterimol/B1: 3.7964	Sterimol/B2: 3.9319	Sterimol/B3: 4.0528
Sterimol/B4: 9.10087	Sterimol/L: 18.0547

Surface and Volume Properties
Accessible surface: 652.003	Positive charged surface: 332.376	Negative charged surface: 319.628	Volume: 352.5
Hydrophobic surface: 554.624	Hydrophilic surface: 97.379

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.