MMsINC Database Search


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MMsINC code: MMs02308992

Type: Neutral
Formula: C₇H₁₅NO₂

SMILES:

OC(=O)C(N)CCC(C)C

InChI:

InChI=1/C7H15NO2/c1-5(2)3-4-6(8)7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.2211 kcal/mol

Physical Properties
Molecular Weight: 145.202 g/mol	logS: -1.35238	SlogP: 0.8345	Reactive groups: 0

Topological Properties
Globularity: 0.0938673	Sterimol/B1: 2.05713	Sterimol/B2: 2.94559	Sterimol/B3: 2.96719
Sterimol/B4: 5.26791	Sterimol/L: 11.0138

Surface and Volume Properties
Accessible surface: 357.712	Positive charged surface: 252.789	Negative charged surface: 104.923	Volume: 155.125
Hydrophobic surface: 171.268	Hydrophilic surface: 186.444

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.