MMsINC Database Search


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MMsINC code: MMs02335680

Type: Neutral
Formula: C₁₆H₂₁NO₅

SMILES:

O(C(C(=O)NC(CC(C)C)C(O)=O)c1ccccc1)C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7737 kcal/mol

Physical Properties
Molecular Weight: 307.346 g/mol	logS: -3.5018	SlogP: 2.0018	Reactive groups: 0

Topological Properties
Globularity: 0.213384	Sterimol/B1: 2.33738	Sterimol/B2: 5.2924	Sterimol/B3: 6.47327
Sterimol/B4: 6.64833	Sterimol/L: 12.8162

Surface and Volume Properties
Accessible surface: 566.822	Positive charged surface: 344.882	Negative charged surface: 221.94	Volume: 296
Hydrophobic surface: 394.112	Hydrophilic surface: 172.71

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02335681
NCID-ZINC01707449