MMsINC Database Search


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MMsINC code: MMs00619165

Type: Neutral
Formula: C₁₉H₁₅ClO₄

SMILES:

ClC=1C(Oc2c(ccc(OCC(=O)c3ccccc3)c2C)C=1C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.07 kcal/mol

Physical Properties
Molecular Weight: 342.778 g/mol	logS: -5.92888	SlogP: 4.25442	Reactive groups: 0

Topological Properties
Globularity: 0.00653958	Sterimol/B1: 1.97789	Sterimol/B2: 2.51196	Sterimol/B3: 2.514
Sterimol/B4: 7.43864	Sterimol/L: 18.3677

Surface and Volume Properties
Accessible surface: 568.859	Positive charged surface: 292.653	Negative charged surface: 276.205	Volume: 311.625
Hydrophobic surface: 476.718	Hydrophilic surface: 92.141

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.