MMsINC Database Search


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MMsINC code: MMs01860159

Type: Neutral
Formula: C₂₀H₁₀Cl₂O₅

SMILES:

Clc1cc(Cl)ccc1\C=C\1/Oc2c(ccc(OC(=O)c3occc3)c2)C/1=O

InChI:

InChI=1/C20H10Cl2O5/c21-12-4-3-11(15(22)9-12)8-18-19(23)14-6-5-13(10-17(14)27-18)26-20(24)16-2-1-7-25-16/h1-10H/b18-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.602 kcal/mol

Physical Properties
Molecular Weight: 401.201 g/mol	logS: -7.8827	SlogP: 5.4218	Reactive groups: 1

Topological Properties
Globularity: 0.0275658	Sterimol/B1: 2.50204	Sterimol/B2: 3.84164	Sterimol/B3: 4.14406
Sterimol/B4: 5.00891	Sterimol/L: 20.6787

Surface and Volume Properties
Accessible surface: 620.031	Positive charged surface: 251.149	Negative charged surface: 368.882	Volume: 330
Hydrophobic surface: 546.464	Hydrophilic surface: 73.567

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.