MMsINC Database Search


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MMsINC code: MMs03911247

Type: Neutral
Formula: C₁₆H₂₃NO₅

SMILES:

O(C(C)(C)C)C(=O)Cc1ccccc1NC(C(O)C)C(O)=O

InChI:

InChI=1/C16H23NO5/c1-10(18)14(15(20)21)17-12-8-6-5-7-11(12)9-13(19)22-16(2,3)4/h5-8,10,14,17-18H,9H2,1-4H3,(H,20,21)/t10-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.622 kcal/mol

Physical Properties
Molecular Weight: 309.362 g/mol	logS: -2.72668	SlogP: 1.81667	Reactive groups: 1

Topological Properties
Globularity: 0.1876	Sterimol/B1: 2.01997	Sterimol/B2: 3.09322	Sterimol/B3: 6.64845
Sterimol/B4: 8.30147	Sterimol/L: 12.8707

Surface and Volume Properties
Accessible surface: 552.088	Positive charged surface: 367.848	Negative charged surface: 184.24	Volume: 301
Hydrophobic surface: 354.93	Hydrophilic surface: 197.158

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

MMs03911248
RSCI-ZINC00088509