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MMsINC code: MMs03070275

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

O(CC)c1ccccc1-c1[nH]c2c(cc(cc2)C)c1CC(O)=O

InChI:

InChI=1/C19H19NO3/c1-3-23-17-7-5-4-6-13(17)19-15(11-18(21)22)14-10-12(2)8-9-16(14)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)=65.7939 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -4.95234	SlogP: 4.16909	Reactive groups: 0

Topological Properties
Globularity: 0.235235	Sterimol/B1: 2.26895	Sterimol/B2: 3.86666	Sterimol/B3: 6.60074
Sterimol/B4: 8.80255	Sterimol/L: 14.5879

Surface and Volume Properties
Accessible surface: 563.307	Positive charged surface: 351.705	Negative charged surface: 208.143	Volume: 305.875
Hydrophobic surface: 432.233	Hydrophilic surface: 131.074

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

MMs03070276
PUBCHEM-ZINC03752532