MMsINC Database Search


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MMsINC code: MMs02130131

Type: Neutral
Formula: C₁₉H₁₅ClO₄

SMILES:

Clc1ccccc1C(Oc1cc2OC(=O)C=C(c2cc1)CCC)=O

InChI:

InChI=1/C19H15ClO4/c1-2-5-12-10-18(21)24-17-11-13(8-9-14(12)17)23-19(22)15-6-3-4-7-16(15)20/h3-4,6-11H,2,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4237 kcal/mol

Physical Properties
Molecular Weight: 342.778 g/mol	logS: -6.98019	SlogP: 4.6617	Reactive groups: 0

Topological Properties
Globularity: 0.0406298	Sterimol/B1: 2.12216	Sterimol/B2: 3.43175	Sterimol/B3: 4.24223
Sterimol/B4: 7.88519	Sterimol/L: 17.8412

Surface and Volume Properties
Accessible surface: 577.913	Positive charged surface: 301.424	Negative charged surface: 276.489	Volume: 308.5
Hydrophobic surface: 469.422	Hydrophilic surface: 108.491

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.