MMsINC Database Search


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MMsINC code: MMs00778437

Type: Neutral
Formula: C₁₁H₁₀Cl₂O₄

SMILES:

Clc1cc(cc(Cl)c1OCC(OCC)=O)C=O

InChI:

InChI=1/C11H10Cl2O4/c1-2-16-10(15)6-17-11-8(12)3-7(5-14)4-9(11)13/h3-5H,2,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4799 kcal/mol

Physical Properties
Molecular Weight: 277.103 g/mol	logS: -3.64533	SlogP: 2.7478	Reactive groups: 1

Topological Properties
Globularity: 0.0341095	Sterimol/B1: 2.10799	Sterimol/B2: 4.18862	Sterimol/B3: 4.73445
Sterimol/B4: 4.76794	Sterimol/L: 16.0131

Surface and Volume Properties
Accessible surface: 477.299	Positive charged surface: 240.451	Negative charged surface: 236.847	Volume: 230.875
Hydrophobic surface: 346.565	Hydrophilic surface: 130.734

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.