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MMsINC code: MMs03070236

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

O(CC)c1ccc(cc1)-c1[nH]c2c(cccc2C)c1CC(O)=O

InChI:

InChI=1/C19H19NO3/c1-3-23-14-9-7-13(8-10-14)19-16(11-17(21)22)15-6-4-5-12(2)18(15)20-19/h4-10,20H,3,11H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6677 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -4.63889	SlogP: 4.16909	Reactive groups: 0

Topological Properties
Globularity: 0.035942	Sterimol/B1: 3.09155	Sterimol/B2: 3.15958	Sterimol/B3: 4.19451
Sterimol/B4: 6.49684	Sterimol/L: 16.9979

Surface and Volume Properties
Accessible surface: 570.839	Positive charged surface: 345.437	Negative charged surface: 221.595	Volume: 304.125
Hydrophobic surface: 443.674	Hydrophilic surface: 127.165

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

MMs03070237
PUBCHEM-ZINC03752475