MMsINC Database Search


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MMsINC code: MMs03240194

Type: Neutral
Formula: C₁₉H₁₇ClO₄

SMILES:

Clc1ccc(cc1)\C=C\C(=O)c1ccc(OCC(OCC)=O)cc1

InChI:

InChI=1/C19H17ClO4/c1-2-23-19(22)13-24-17-10-6-15(7-11-17)18(21)12-5-14-3-8-16(20)9-4-14/h3-12H,2,13H2,1H3/b12-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9224 kcal/mol

Physical Properties
Molecular Weight: 344.794 g/mol	logS: -5.48356	SlogP: 4.178	Reactive groups: 1

Topological Properties
Globularity: 0.00413782	Sterimol/B1: 2.37466	Sterimol/B2: 2.37598	Sterimol/B3: 3.63885
Sterimol/B4: 7.7418	Sterimol/L: 20.7601

Surface and Volume Properties
Accessible surface: 645.695	Positive charged surface: 327.478	Negative charged surface: 318.217	Volume: 321.5
Hydrophobic surface: 534.976	Hydrophilic surface: 110.719

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.