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MMsINC code: MMs03086237

Type: Neutral
Formula: C₁₆H₁₉NO₄

SMILES:

O1C2CCC1C(C(O)=O)C2C(=O)NCCc1ccccc1

InChI:

InChI=1/C16H19NO4/c18-15(17-9-8-10-4-2-1-3-5-10)13-11-6-7-12(21-11)14(13)16(19)20/h1-5,11-14H,6-9H2,(H,17,18)(H,19,20)/t11-,12+,13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.877 kcal/mol

Physical Properties
Molecular Weight: 289.331 g/mol	logS: -1.94514	SlogP: 1.22347	Reactive groups: 0

Topological Properties
Globularity: 0.0574913	Sterimol/B1: 3.13374	Sterimol/B2: 3.89595	Sterimol/B3: 4.03355
Sterimol/B4: 4.30087	Sterimol/L: 16.2128

Surface and Volume Properties
Accessible surface: 531.638	Positive charged surface: 336.292	Negative charged surface: 195.347	Volume: 276
Hydrophobic surface: 382.105	Hydrophilic surface: 149.533

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs03086238
PUBCHEM-ZINC03983183