MMsINC Database Search


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MMsINC code: MMs02341267

Type: Neutral
Formula: C₇H₁₅NO₂

SMILES:

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

InChI:

InChI=1/C7H15NO2/c1-7(2,3)5(8-4)6(9)10/h5,8H,1-4H3,(H,9,10)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7429 kcal/mol

Physical Properties
Molecular Weight: 145.202 g/mol	logS: -0.28584	SlogP: 0.7051	Reactive groups: 0

Topological Properties
Globularity: 0.371986	Sterimol/B1: 2.17718	Sterimol/B2: 3.56579	Sterimol/B3: 4.91802
Sterimol/B4: 5.03974	Sterimol/L: 8.8379

Surface and Volume Properties
Accessible surface: 330.002	Positive charged surface: 240.078	Negative charged surface: 89.9245	Volume: 153.5
Hydrophobic surface: 191.641	Hydrophilic surface: 138.361

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.