MMsINC Database Search


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MMsINC code: MMs01845647

Type: Neutral
Formula: C₂₀H₁₉ClO₄

SMILES:

Clc1cc2c(OC(=O)C(CC(O)C)=C2C)cc1OCc1ccccc1

InChI:

InChI=1/C20H19ClO4/c1-12(22)8-16-13(2)15-9-17(21)19(10-18(15)25-20(16)23)24-11-14-6-4-3-5-7-14/h3-7,9-10,12,22H,8,11H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.702 kcal/mol

Physical Properties
Molecular Weight: 358.821 g/mol	logS: -5.67015	SlogP: 4.6488	Reactive groups: 0

Topological Properties
Globularity: 0.0401478	Sterimol/B1: 3.30489	Sterimol/B2: 3.36667	Sterimol/B3: 4.09429
Sterimol/B4: 6.45574	Sterimol/L: 19.227

Surface and Volume Properties
Accessible surface: 608.484	Positive charged surface: 317.23	Negative charged surface: 291.254	Volume: 330.75
Hydrophobic surface: 495.582	Hydrophilic surface: 112.902

Pharmacophoric Properties
Hydrogen bond donors: 1	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.