MMsINC Database Search


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MMsINC code: MMs02304212

Type: Neutral
Formula: C₁₆H₂₃NO₄

SMILES:

O(Cc1ccccc1)CCC(NC(=O)C)(C(OCC)=O)C

InChI:

InChI=1/C16H23NO4/c1-4-21-15(19)16(3,17-13(2)18)10-11-20-12-14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3,(H,17,18)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1223 kcal/mol

Physical Properties
Molecular Weight: 293.363 g/mol	logS: -2.94537	SlogP: 2.3176	Reactive groups: 0

Topological Properties
Globularity: 0.0854334	Sterimol/B1: 2.81936	Sterimol/B2: 3.72549	Sterimol/B3: 4.85488
Sterimol/B4: 5.63063	Sterimol/L: 17.772

Surface and Volume Properties
Accessible surface: 585.846	Positive charged surface: 382.753	Negative charged surface: 203.093	Volume: 299
Hydrophobic surface: 479.07	Hydrophilic surface: 106.776

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.