MMsINC Database Search


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MMsINC code: MMs00326183

Type: Neutral
Formula: C₁₅H₁₉NO₄

SMILES:

O1CCCC1C(CC(O)=O)C(=O)NCc1ccccc1

InChI:

InChI=1/C15H19NO4/c17-14(18)9-12(13-7-4-8-20-13)15(19)16-10-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2,(H,16,19)(H,17,18)/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6632 kcal/mol

Physical Properties
Molecular Weight: 277.32 g/mol	logS: -1.86027	SlogP: 1.8391	Reactive groups: 0

Topological Properties
Globularity: 0.0958188	Sterimol/B1: 2.78983	Sterimol/B2: 4.25178	Sterimol/B3: 4.4651
Sterimol/B4: 4.87327	Sterimol/L: 14.9517

Surface and Volume Properties
Accessible surface: 517.691	Positive charged surface: 339.059	Negative charged surface: 178.632	Volume: 266.625
Hydrophobic surface: 386.45	Hydrophilic surface: 131.241

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00326184
ASINEX-ZINC04337127