MMsINC Database Search


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MMsINC code: MMs01321110

Type: Neutral
Formula: C₁₇H₁₄Cl₂O₄

SMILES:

Clc1cc(C)c(OCC(OCC(=O)c2ccc(Cl)cc2)=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1231 kcal/mol

Physical Properties
Molecular Weight: 353.201 g/mol	logS: -5.57173	SlogP: 4.10672	Reactive groups: 1

Topological Properties
Globularity: 0.00518518	Sterimol/B1: 2.00684	Sterimol/B2: 2.37775	Sterimol/B3: 2.51216
Sterimol/B4: 6.74661	Sterimol/L: 21.1693

Surface and Volume Properties
Accessible surface: 603.899	Positive charged surface: 274.338	Negative charged surface: 329.561	Volume: 307.75
Hydrophobic surface: 522.777	Hydrophilic surface: 81.122

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.