MMsINC Database Search


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MMsINC code: MMs02044479

Type: Neutral
Formula: C₂₁H₁₉ClO₄

SMILES:

Clc1ccc(cc1)C=1C(Oc2c(cc(OC(=O)C(C)(C)C)cc2)C=1C)=O

InChI:

InChI=1/C21H19ClO4/c1-12-16-11-15(25-20(24)21(2,3)4)9-10-17(16)26-19(23)18(12)13-5-7-14(22)8-6-13/h5-11H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.476 kcal/mol

Physical Properties
Molecular Weight: 370.832 g/mol	logS: -6.57201	SlogP: 5.1412	Reactive groups: 0

Topological Properties
Globularity: 0.0498567	Sterimol/B1: 2.60718	Sterimol/B2: 3.27502	Sterimol/B3: 4.58071
Sterimol/B4: 6.92671	Sterimol/L: 18.4642

Surface and Volume Properties
Accessible surface: 620.406	Positive charged surface: 321.344	Negative charged surface: 299.062	Volume: 344.25
Hydrophobic surface: 491.367	Hydrophilic surface: 129.039

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.