MMsINC Database Search


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MMsINC code: MMs02860777

Type: Neutral
Formula: C₇H₁₅NO₂

SMILES:

O(CC)C(=O)NCC(C)C

InChI:

InChI=1/C7H15NO2/c1-4-10-7(9)8-5-6(2)3/h6H,4-5H2,1-3H3,(H,8,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-11.1942 kcal/mol

Physical Properties
Molecular Weight: 145.202 g/mol	logS: -0.89789	SlogP: 1.3885	Reactive groups: 0

Topological Properties
Globularity: 0.048833	Sterimol/B1: 2.74151	Sterimol/B2: 3.01019	Sterimol/B3: 3.14295
Sterimol/B4: 3.7792	Sterimol/L: 13.2329

Surface and Volume Properties
Accessible surface: 375.127	Positive charged surface: 279.842	Negative charged surface: 95.285	Volume: 156.25
Hydrophobic surface: 251.466	Hydrophilic surface: 123.661

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.