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MMsINC code: MMs00733828

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

OC(=O)c1cc(NC(=O)C(CC)c2ccccc2)c(cc1)C

InChI:

InChI=1/C18H19NO3/c1-3-15(13-7-5-4-6-8-13)17(20)19-16-11-14(18(21)22)10-9-12(16)2/h4-11,15H,3H2,1-2H3,(H,19,20)(H,21,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8335 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -4.2632	SlogP: 3.82552	Reactive groups: 0

Topological Properties
Globularity: 0.194516	Sterimol/B1: 2.47909	Sterimol/B2: 4.77409	Sterimol/B3: 5.32112
Sterimol/B4: 7.21287	Sterimol/L: 13.3635

Surface and Volume Properties
Accessible surface: 559.532	Positive charged surface: 331.829	Negative charged surface: 227.703	Volume: 295.25
Hydrophobic surface: 423.26	Hydrophilic surface: 136.272

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00733829
CHEMBRIDGE-ZINC02880965