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MMsINC code: MMs02494051

Type: Neutral
Formula: C₁₉H₁₇ClO₅

SMILES:

Clc1cc(O)c2c(C(C)=C(Oc3ccccc3)C2CCC(O)=O)c1O

InChI:

InChI=1/C19H17ClO5/c1-10-16-17(14(21)9-13(20)18(16)24)12(7-8-15(22)23)19(10)25-11-5-3-2-4-6-11/h2-6,9,12,21,24H,7-8H2,1H3,(H,22,23)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7598 kcal/mol

Physical Properties
Molecular Weight: 360.793 g/mol	logS: -3.8483	SlogP: 4.5232	Reactive groups: 0

Topological Properties
Globularity: 0.237596	Sterimol/B1: 2.21018	Sterimol/B2: 2.48704	Sterimol/B3: 6.38261
Sterimol/B4: 8.42044	Sterimol/L: 15.2446

Surface and Volume Properties
Accessible surface: 573.519	Positive charged surface: 317.456	Negative charged surface: 256.063	Volume: 321.375
Hydrophobic surface: 400.603	Hydrophilic surface: 172.916

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02494052
NCID-ZINC05757485