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MMsINC code: MMs02552893

Type: Neutral
Formula: C₁₆H₂₃NO₅

SMILES:

O(C(C)(C)C)C(=O)NC(C(O)c1ccc(cc1)CC)C(O)=O

InChI:

InChI=1/C16H23NO5/c1-5-10-6-8-11(9-7-10)13(18)12(14(19)20)17-15(21)22-16(2,3)4/h6-9,12-13,18H,5H2,1-4H3,(H,17,21)(H,19,20)/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0777 kcal/mol

Physical Properties
Molecular Weight: 309.362 g/mol	logS: -3.3719	SlogP: 2.35577	Reactive groups: 0

Topological Properties
Globularity: 0.0797776	Sterimol/B1: 2.42557	Sterimol/B2: 2.4557	Sterimol/B3: 5.06355
Sterimol/B4: 5.67561	Sterimol/L: 17.1567

Surface and Volume Properties
Accessible surface: 564.735	Positive charged surface: 368.49	Negative charged surface: 196.245	Volume: 300.875
Hydrophobic surface: 355.154	Hydrophilic surface: 209.581

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02552894
OAKWOOD-ZINC04299283