MMsINC Database Search


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MMsINC code: MMs00483455

Type: Neutral
Formula: C₁₆H₂₃NO₅

SMILES:

O(C)c1ccc(cc1)CC(N(C(OC(C)(C)C)=O)C)C(O)=O

InChI:

InChI=1/C16H23NO5/c1-16(2,3)22-15(20)17(4)13(14(18)19)10-11-6-8-12(21-5)9-7-11/h6-9,13H,10H2,1-5H3,(H,18,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3051 kcal/mol

Physical Properties
Molecular Weight: 309.362 g/mol	logS: -2.59116	SlogP: 2.55777	Reactive groups: 0

Topological Properties
Globularity: 0.196342	Sterimol/B1: 2.16734	Sterimol/B2: 3.50297	Sterimol/B3: 5.33974
Sterimol/B4: 8.34147	Sterimol/L: 13.0128

Surface and Volume Properties
Accessible surface: 544.839	Positive charged surface: 387.114	Negative charged surface: 157.725	Volume: 302.375
Hydrophobic surface: 387.932	Hydrophilic surface: 156.907

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00483456
BACHEM-ZINC02526288