MMsINC Database Search


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MMsINC code: MMs00482480

Type: Neutral
Formula: C₁₈H₁₉NO₅

SMILES:

O(Cc1ccccc1)CC(NC(OCc1ccccc1)=O)C(O)=O

InChI:

InChI=1/C18H19NO5/c20-17(21)16(13-23-11-14-7-3-1-4-8-14)19-18(22)24-12-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,19,22)(H,20,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3285 kcal/mol

Physical Properties
Molecular Weight: 329.352 g/mol	logS: -3.51421	SlogP: 3.1156	Reactive groups: 0

Topological Properties
Globularity: 0.0839741	Sterimol/B1: 2.63293	Sterimol/B2: 3.08608	Sterimol/B3: 4.47847
Sterimol/B4: 8.40297	Sterimol/L: 16.5964

Surface and Volume Properties
Accessible surface: 630.901	Positive charged surface: 379.005	Negative charged surface: 251.896	Volume: 316.5
Hydrophobic surface: 484.105	Hydrophilic surface: 146.796

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

MMs00482481
BACHEM-ZINC01640069