MMsINC Database Search


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MMsINC code: MMs00679151

Type: Neutral
Formula: C₁₇H₁₄Cl₂O₄

SMILES:

Clc1cc(Cl)ccc1OC(C(OCC(=O)c1ccccc1)=O)C

InChI:

InChI=1/C17H14Cl2O4/c1-11(23-16-8-7-13(18)9-14(16)19)17(21)22-10-15(20)12-5-3-2-4-6-12/h2-9,11H,10H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1742 kcal/mol

Physical Properties
Molecular Weight: 353.201 g/mol	logS: -5.73847	SlogP: 4.1868	Reactive groups: 0

Topological Properties
Globularity: 0.0290812	Sterimol/B1: 2.37813	Sterimol/B2: 2.69204	Sterimol/B3: 5.1274
Sterimol/B4: 6.271	Sterimol/L: 19.8102

Surface and Volume Properties
Accessible surface: 596.437	Positive charged surface: 261.004	Negative charged surface: 335.433	Volume: 306.5
Hydrophobic surface: 500.535	Hydrophilic surface: 95.902

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.