MMsINC Database Search


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MMsINC code: MMs02575943

Type: Neutral
Formula: C₂₁H₁₉ClO₄

SMILES:

Clc1ccccc1C1=COc2c(ccc(OC(=O)CC(C)(C)C)c2)C1=O

InChI:

InChI=1/C21H19ClO4/c1-21(2,3)11-19(23)26-13-8-9-15-18(10-13)25-12-16(20(15)24)14-6-4-5-7-17(14)22/h4-10,12H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.932 kcal/mol

Physical Properties
Molecular Weight: 370.832 g/mol	logS: -7.09452	SlogP: 5.2978	Reactive groups: 1

Topological Properties
Globularity: 0.0453263	Sterimol/B1: 2.11471	Sterimol/B2: 3.23389	Sterimol/B3: 4.36184
Sterimol/B4: 5.95943	Sterimol/L: 19.6224

Surface and Volume Properties
Accessible surface: 618.051	Positive charged surface: 333.665	Negative charged surface: 284.386	Volume: 343.375
Hydrophobic surface: 521.552	Hydrophilic surface: 96.499

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.