MMsINC Database Search


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MMsINC code: MMs02408928

Type: Neutral
Formula: C₁₆H₁₉NO₄

SMILES:

O(C(=O)c1ccccc1)C1CC2N(C(CC2)C1C(O)=O)C

InChI:

InChI=1/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8853 kcal/mol

Physical Properties
Molecular Weight: 289.331 g/mol	logS: -2.31981	SlogP: 1.7793	Reactive groups: 0

Topological Properties
Globularity: 0.102222	Sterimol/B1: 2.29774	Sterimol/B2: 3.50832	Sterimol/B3: 4.5874
Sterimol/B4: 4.92219	Sterimol/L: 15.1268

Surface and Volume Properties
Accessible surface: 501.872	Positive charged surface: 342.694	Negative charged surface: 159.179	Volume: 274.125
Hydrophobic surface: 402.563	Hydrophilic surface: 99.309

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.