MMsINC Database Search


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MMsINC code: MMs02305018

Type: Neutral
Formula: C₁₆H₂₃NO₃

SMILES:

O(C(=O)C(O)(C(C)C)c1ccccc1)C1CCNCC1

InChI:

InChI=1/C16H23NO3/c1-12(2)16(19,13-6-4-3-5-7-13)15(18)20-14-8-10-17-11-9-14/h3-7,12,14,17,19H,8-11H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0466 kcal/mol

Physical Properties
Molecular Weight: 277.364 g/mol	logS: -2.61414	SlogP: 2.1369	Reactive groups: 0

Topological Properties
Globularity: 0.113339	Sterimol/B1: 2.42913	Sterimol/B2: 3.62356	Sterimol/B3: 3.98493
Sterimol/B4: 7.44095	Sterimol/L: 13.7974

Surface and Volume Properties
Accessible surface: 514.963	Positive charged surface: 367.81	Negative charged surface: 147.153	Volume: 283.125
Hydrophobic surface: 413.156	Hydrophilic surface: 101.807

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02305019
NCID-ZINC01668930