MMsINC Database Search


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MMsINC code: MMs02198788

Type: Neutral
Formula: C₁₉H₁₅ClO₄

SMILES:

Clc1ccc(cc1)C1=COc2c(cc(CC)c(OC(=O)C)c2)C1=O

InChI:

InChI=1/C19H15ClO4/c1-3-12-8-15-18(9-17(12)24-11(2)21)23-10-16(19(15)22)13-4-6-14(20)7-5-13/h4-10H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.783 kcal/mol

Physical Properties
Molecular Weight: 342.778 g/mol	logS: -6.02278	SlogP: 4.44387	Reactive groups: 1

Topological Properties
Globularity: 0.0526592	Sterimol/B1: 2.10632	Sterimol/B2: 2.22054	Sterimol/B3: 4.80088
Sterimol/B4: 6.34204	Sterimol/L: 18.4211

Surface and Volume Properties
Accessible surface: 576.2	Positive charged surface: 283.582	Negative charged surface: 292.618	Volume: 310.875
Hydrophobic surface: 488.897	Hydrophilic surface: 87.303

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.