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MMsINC code: MMs02318508

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

O(C)c1cc2c(n(cc2CC(O)=O)Cc2ccccc2)cc1

InChI:

InChI=1/C18H17NO3/c1-22-15-7-8-17-16(10-15)14(9-18(20)21)12-19(17)11-13-5-3-2-4-6-13/h2-8,10,12H,9,11H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2134 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -3.41794	SlogP: 3.59167	Reactive groups: 0

Topological Properties
Globularity: 0.105223	Sterimol/B1: 1.969	Sterimol/B2: 2.95126	Sterimol/B3: 4.21371
Sterimol/B4: 10.0409	Sterimol/L: 13.0179

Surface and Volume Properties
Accessible surface: 545.833	Positive charged surface: 345.282	Negative charged surface: 196.994	Volume: 290.75
Hydrophobic surface: 422.518	Hydrophilic surface: 123.315

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02318509
NCID-ZINC01685323