MMsINC Database Search


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MMsINC code: MMs00664907

Type: Neutral
Formula: C₂₀H₁₆Cl₂O₄

SMILES:

Clc1cc(ccc1Cl)C(=O)COc1c2c(OC(=O)C(C)=C2C)cc(c1)C

InChI:

InChI=1/C20H16Cl2O4/c1-10-6-17(19-11(2)12(3)20(24)26-18(19)7-10)25-9-16(23)13-4-5-14(21)15(22)8-13/h4-8H,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.013 kcal/mol

Physical Properties
Molecular Weight: 391.25 g/mol	logS: -7.21048	SlogP: 5.27592	Reactive groups: 0

Topological Properties
Globularity: 0.0103329	Sterimol/B1: 2.05273	Sterimol/B2: 2.41863	Sterimol/B3: 2.5133
Sterimol/B4: 9.41427	Sterimol/L: 18.165

Surface and Volume Properties
Accessible surface: 611.805	Positive charged surface: 287.631	Negative charged surface: 324.174	Volume: 340.5
Hydrophobic surface: 524.823	Hydrophilic surface: 86.982

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.