MMsINC Database Search


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MMsINC code: MMs00883879

Type: Neutral
Formula: C₉H₁₇NO₃

SMILES:

O(C(=O)C(NC(=O)C(C)(C)C)C)C

InChI:

InChI=1/C9H17NO3/c1-6(7(11)13-5)10-8(12)9(2,3)4/h6H,1-5H3,(H,10,12)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1813 kcal/mol

Physical Properties
Molecular Weight: 187.239 g/mol	logS: -1.11116	SlogP: 0.7102	Reactive groups: 0

Topological Properties
Globularity: 0.108633	Sterimol/B1: 2.15749	Sterimol/B2: 3.23431	Sterimol/B3: 3.67097
Sterimol/B4: 5.67462	Sterimol/L: 13.1905

Surface and Volume Properties
Accessible surface: 412.947	Positive charged surface: 297.278	Negative charged surface: 115.669	Volume: 195.125
Hydrophobic surface: 283.22	Hydrophilic surface: 129.727

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.