MMsINC Database Search


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MMsINC code: MMs01936775

Type: Neutral
Formula: C₂₂H₁₂Cl₂O₄

SMILES:

Clc1cccc(Cl)c1\C=C/1\Oc2c(ccc(OC(=O)c3ccccc3)c2)C\1=O

InChI:

InChI=1/C22H12Cl2O4/c23-17-7-4-8-18(24)16(17)12-20-21(25)15-10-9-14(11-19(15)28-20)27-22(26)13-5-2-1-3-6-13/h1-12H/b20-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.133 kcal/mol

Physical Properties
Molecular Weight: 411.24 g/mol	logS: -8.13113	SlogP: 5.8288	Reactive groups: 1

Topological Properties
Globularity: 0.0414804	Sterimol/B1: 3.38269	Sterimol/B2: 3.85606	Sterimol/B3: 4.19159
Sterimol/B4: 7.15344	Sterimol/L: 18.5261

Surface and Volume Properties
Accessible surface: 645.806	Positive charged surface: 288.346	Negative charged surface: 357.46	Volume: 349.375
Hydrophobic surface: 569.738	Hydrophilic surface: 76.068

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.