MMsINC Database Search


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MMsINC code: MMs02573023

Type: Neutral
Formula: C₁₉H₁₅ClO₄

SMILES:

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

InChI:

InChI=1/C19H15ClO4/c1-11(2)19(22)24-12-7-8-14-17(9-12)23-10-15(18(14)21)13-5-3-4-6-16(13)20/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7498 kcal/mol

Physical Properties
Molecular Weight: 342.778 g/mol	logS: -5.75063	SlogP: 4.5176	Reactive groups: 1

Topological Properties
Globularity: 0.0436612	Sterimol/B1: 2.08212	Sterimol/B2: 3.91167	Sterimol/B3: 4.06943
Sterimol/B4: 5.34597	Sterimol/L: 18.6282

Surface and Volume Properties
Accessible surface: 577.959	Positive charged surface: 303.49	Negative charged surface: 274.469	Volume: 311.125
Hydrophobic surface: 486.829	Hydrophilic surface: 91.13

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.