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MMsINC code: MMs03363377

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

O=C1N(Cc2ccccc2)C(C(C1)C(O)=O)c1ccccc1

InChI:

InChI=1/C18H17NO3/c20-16-11-15(18(21)22)17(14-9-5-2-6-10-14)19(16)12-13-7-3-1-4-8-13/h1-10,15,17H,11-12H2,(H,21,22)/t15-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8346 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -2.976	SlogP: 3.2229	Reactive groups: 0

Topological Properties
Globularity: 0.241393	Sterimol/B1: 2.62236	Sterimol/B2: 3.28388	Sterimol/B3: 4.91028
Sterimol/B4: 6.60432	Sterimol/L: 14.2129

Surface and Volume Properties
Accessible surface: 513.169	Positive charged surface: 295.35	Negative charged surface: 217.818	Volume: 287.5
Hydrophobic surface: 399.045	Hydrophilic surface: 114.124

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03363378
PUBCHEM-ZINC05731423