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MMsINC code: MMs03136864

Type: Neutral
Formula: C₁₆H₂₁NO₅

SMILES:

O(C(=O)CC(NC(=O)CCC(O)=O)c1cccc(C)c1C)C

InChI:

InChI=1/C16H21NO5/c1-10-5-4-6-12(11(10)2)13(9-16(21)22-3)17-14(18)7-8-15(19)20/h4-6,13H,7-9H2,1-3H3,(H,17,18)(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9495 kcal/mol

Physical Properties
Molecular Weight: 307.346 g/mol	logS: -2.52862	SlogP: 1.98414	Reactive groups: 1

Topological Properties
Globularity: 0.138559	Sterimol/B1: 3.09651	Sterimol/B2: 3.10782	Sterimol/B3: 5.0482
Sterimol/B4: 9.38427	Sterimol/L: 15.1716

Surface and Volume Properties
Accessible surface: 576.644	Positive charged surface: 379.925	Negative charged surface: 196.719	Volume: 295.75
Hydrophobic surface: 415.527	Hydrophilic surface: 161.117

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

MMs03136865
PUBCHEM-ZINC04576198