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MMsINC code: MMs00261557

Type: Neutral
Formula: C₁₇H₂₃NO₆

SMILES:

O(C(C)C)c1ccc(cc1)C(CC(=O)NCC(OCC)=O)C(O)=O

InChI:

InChI=1/C17H23NO6/c1-4-23-16(20)10-18-15(19)9-14(17(21)22)12-5-7-13(8-6-12)24-11(2)3/h5-8,11,14H,4,9-10H2,1-3H3,(H,18,19)(H,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8025 kcal/mol

Physical Properties
Molecular Weight: 337.372 g/mol	logS: -2.78498	SlogP: 1.7114	Reactive groups: 1

Topological Properties
Globularity: 0.0337891	Sterimol/B1: 3.37306	Sterimol/B2: 3.528	Sterimol/B3: 4.20385
Sterimol/B4: 6.80385	Sterimol/L: 21.4155

Surface and Volume Properties
Accessible surface: 641.041	Positive charged surface: 433.75	Negative charged surface: 207.291	Volume: 321.375
Hydrophobic surface: 407.365	Hydrophilic surface: 233.676

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00261558
ASINEX-ZINC02056666