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MMsINC code: MMs03069087

Type: Neutral
Formula: C₁₈H₁₆ClNO₃

SMILES:

Clc1ccc(cc1)COc1cc2c([nH]c(C)c2CC(O)=O)cc1

InChI:

InChI=1/C18H16ClNO3/c1-11-15(9-18(21)22)16-8-14(6-7-17(16)20-11)23-10-12-2-4-13(19)5-3-12/h2-8,20H,9-10H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4118 kcal/mol

Physical Properties
Molecular Weight: 329.783 g/mol	logS: -4.57161	SlogP: 4.60219	Reactive groups: 0

Topological Properties
Globularity: 0.0530804	Sterimol/B1: 3.45762	Sterimol/B2: 3.85591	Sterimol/B3: 4.37046
Sterimol/B4: 6.23007	Sterimol/L: 17.6688

Surface and Volume Properties
Accessible surface: 586.744	Positive charged surface: 306.539	Negative charged surface: 276.345	Volume: 302.375
Hydrophobic surface: 461.88	Hydrophilic surface: 124.864

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

MMs03069088
PUBCHEM-ZINC03748641