MMsINC Database Search


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MMsINC code: MMs00007508

Type: Neutral
Formula: C₇H₁₃NO₂

SMILES:

O1CC(NC1=O)C(C)(C)C

InChI:

InChI=1/C7H13NO2/c1-7(2,3)5-4-10-6(9)8-5/h5H,4H2,1-3H3,(H,8,9)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.884 kcal/mol

Physical Properties
Molecular Weight: 143.186 g/mol	logS: -0.92129	SlogP: 1.1409	Reactive groups: 0

Topological Properties
Globularity: 0.375797	Sterimol/B1: 2.46181	Sterimol/B2: 3.10635	Sterimol/B3: 3.75285
Sterimol/B4: 4.80835	Sterimol/L: 9.38627

Surface and Volume Properties
Accessible surface: 319.504	Positive charged surface: 210.477	Negative charged surface: 109.028	Volume: 144
Hydrophobic surface: 171.743	Hydrophilic surface: 147.761

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.