MMsINC Database Search


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MMsINC code: MMs03695321

Type: Neutral
Formula: C₇H₁₅NO₂

SMILES:

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

InChI:

InChI=1/C7H15NO2/c1-3-5-7(8,4-2)6(9)10/h3-5,8H2,1-2H3,(H,9,10)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.2464 kcal/mol

Physical Properties
Molecular Weight: 145.202 g/mol	logS: -0.85092	SlogP: 0.9786	Reactive groups: 0

Topological Properties
Globularity: 0.191292	Sterimol/B1: 2.97991	Sterimol/B2: 3.00608	Sterimol/B3: 3.77505
Sterimol/B4: 4.99827	Sterimol/L: 10.906

Surface and Volume Properties
Accessible surface: 338.289	Positive charged surface: 241.916	Negative charged surface: 96.3721	Volume: 152.875
Hydrophobic surface: 186.47	Hydrophilic surface: 151.819

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.