MMsINC Database Search


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MMsINC code: MMs00482382

Type: Neutral
Formula: C₁₇H₂₃NO₆

SMILES:

O(C(C)(C)C)C(=O)CCC(NC(OCc1ccccc1)=O)C(O)=O

InChI:

InChI=1/C17H23NO6/c1-17(2,3)24-14(19)10-9-13(15(20)21)18-16(22)23-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,22)(H,20,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2411 kcal/mol

Physical Properties
Molecular Weight: 337.372 g/mol	logS: -3.07716	SlogP: 2.7543	Reactive groups: 1

Topological Properties
Globularity: 0.049869	Sterimol/B1: 1.969	Sterimol/B2: 3.72821	Sterimol/B3: 4.96631
Sterimol/B4: 8.55684	Sterimol/L: 17.6373

Surface and Volume Properties
Accessible surface: 642.8	Positive charged surface: 400.574	Negative charged surface: 242.226	Volume: 322.625
Hydrophobic surface: 423.083	Hydrophilic surface: 219.717

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00482383
BACHEM-ZINC01583326