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MMsINC code: MMs03373454

Type: Neutral
Formula: C₇H₁₅NO₃

SMILES:

OC(C(N)CC(C)C)C(O)=O

InChI:

InChI=1/C7H15NO3/c1-4(2)3-5(8)6(9)7(10)11/h4-6,9H,3,8H2,1-2H3,(H,10,11)/t5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.922 kcal/mol

Physical Properties
Molecular Weight: 161.201 g/mol	logS: -0.63462	SlogP: -0.1947	Reactive groups: 0

Topological Properties
Globularity: 0.185279	Sterimol/B1: 2.52701	Sterimol/B2: 3.19123	Sterimol/B3: 4.02347
Sterimol/B4: 4.12452	Sterimol/L: 11.1474

Surface and Volume Properties
Accessible surface: 357.579	Positive charged surface: 245.747	Negative charged surface: 111.832	Volume: 161.125
Hydrophobic surface: 149.197	Hydrophilic surface: 208.382

Pharmacophoric Properties
Hydrogen bond donors: 4	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: no related molecules available.