MMsINC Database Search


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MMsINC code: MMs00195903

Type: Neutral
Formula: C₁₉H₁₅ClO₅

SMILES:

Clc1cc(ccc1)-c1oc(cc1)C=C1C(OC2(OC1=O)CCCC2)=O

InChI:

InChI=1/C19H15ClO5/c20-13-5-3-4-12(10-13)16-7-6-14(23-16)11-15-17(21)24-19(25-18(15)22)8-1-2-9-19/h3-7,10-11H,1-2,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9414 kcal/mol

Physical Properties
Molecular Weight: 358.777 g/mol	logS: -6.73195	SlogP: 4.3537	Reactive groups: 0

Topological Properties
Globularity: 0.0372367	Sterimol/B1: 2.44826	Sterimol/B2: 3.37585	Sterimol/B3: 3.45036
Sterimol/B4: 8.35307	Sterimol/L: 17.0462

Surface and Volume Properties
Accessible surface: 573.304	Positive charged surface: 284.768	Negative charged surface: 288.536	Volume: 315.25
Hydrophobic surface: 494.267	Hydrophilic surface: 79.037

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.