MMsINC Database Search


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MMsINC code: MMs03373582

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5544 kcal/mol

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

Topological Properties
Globularity: 0.189091	Sterimol/B1: 2.09712	Sterimol/B2: 3.04586	Sterimol/B3: 4.17295
Sterimol/B4: 4.50853	Sterimol/L: 11.1254

Surface and Volume Properties
Accessible surface: 358.181	Positive charged surface: 245.276	Negative charged surface: 112.905	Volume: 161.5
Hydrophobic surface: 144.495	Hydrophilic surface: 213.686

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.