MMsINC Database Search


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MMsINC code: MMs02287163

Type: Neutral
Formula: C₇H₁₅NO₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-8.8433 kcal/mol

Physical Properties
Molecular Weight: 145.202 g/mol	logS: -1.14877	SlogP: 1.5294	Reactive groups: 0

Topological Properties
Globularity: 0.0963707	Sterimol/B1: 2.16312	Sterimol/B2: 2.54786	Sterimol/B3: 3.60132
Sterimol/B4: 4.67078	Sterimol/L: 11.7265

Surface and Volume Properties
Accessible surface: 373.022	Positive charged surface: 267.167	Negative charged surface: 105.855	Volume: 156
Hydrophobic surface: 237.578	Hydrophilic surface: 135.444

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.