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MMsINC code: MMs00853804

Type: Neutral
Formula: C₁₉H₁₆ClNO₃

SMILES:

Clc1cc(-n2c(ccc2CCC(O)=O)-c2ccccc2)c(O)cc1

InChI:

InChI=1/C19H16ClNO3/c20-14-6-10-18(22)17(12-14)21-15(8-11-19(23)24)7-9-16(21)13-4-2-1-3-5-13/h1-7,9-10,12,22H,8,11H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8105 kcal/mol

Physical Properties
Molecular Weight: 341.794 g/mol	logS: -4.3792	SlogP: 4.52047	Reactive groups: 0

Topological Properties
Globularity: 0.130076	Sterimol/B1: 3.36344	Sterimol/B2: 4.96957	Sterimol/B3: 5.3434
Sterimol/B4: 6.22487	Sterimol/L: 15.2872

Surface and Volume Properties
Accessible surface: 562.008	Positive charged surface: 281.099	Negative charged surface: 280.909	Volume: 313.875
Hydrophobic surface: 427.26	Hydrophilic surface: 134.748

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00853805
CHEMDIV-ZINC00470635