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MMsINC code: MMs01849465

Type: Neutral
Formula: C₁₉H₂₁ClO₅

SMILES:

Clc1cc2c(OC(=O)C(CCC(OCC)=O)=C2C)cc1OCC(C)=C

InChI:

InChI=1/C19H21ClO5/c1-5-23-18(21)7-6-13-12(4)14-8-15(20)17(24-10-11(2)3)9-16(14)25-19(13)22/h8-9H,2,5-7,10H2,1,3-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0559 kcal/mol

Physical Properties
Molecular Weight: 364.825 g/mol	logS: -4.90806	SlogP: 4.3307	Reactive groups: 1

Topological Properties
Globularity: 0.0325923	Sterimol/B1: 2.34729	Sterimol/B2: 2.90304	Sterimol/B3: 5.12212
Sterimol/B4: 6.39944	Sterimol/L: 20.9613

Surface and Volume Properties
Accessible surface: 638.719	Positive charged surface: 366.965	Negative charged surface: 271.754	Volume: 340.375
Hydrophobic surface: 476.244	Hydrophilic surface: 162.475

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.