MMsINC Database Search


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MMsINC code: MMs02329071

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3275 kcal/mol

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

Topological Properties
Globularity: 0.0707898	Sterimol/B1: 2.89261	Sterimol/B2: 4.12965	Sterimol/B3: 4.42615
Sterimol/B4: 4.44043	Sterimol/L: 15.1299

Surface and Volume Properties
Accessible surface: 495.065	Positive charged surface: 335.632	Negative charged surface: 159.433	Volume: 274.125
Hydrophobic surface: 398.539	Hydrophilic surface: 96.526

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.