MMsINC Database Search


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MMsINC code: MMs02335535

Type: Neutral
Formula: C₇H₁₅NO₂

SMILES:

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

InChI:

InChI=1/C7H15NO2/c1-4(2)5(3)6(8)7(9)10/h4-6H,8H2,1-3H3,(H,9,10)/t5-,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0059 kcal/mol

Physical Properties
Molecular Weight: 145.202 g/mol	logS: -1.03893	SlogP: 0.6904	Reactive groups: 0

Topological Properties
Globularity: 0.287521	Sterimol/B1: 3.10602	Sterimol/B2: 3.15185	Sterimol/B3: 3.92768
Sterimol/B4: 4.50197	Sterimol/L: 9.83445

Surface and Volume Properties
Accessible surface: 334.825	Positive charged surface: 227.885	Negative charged surface: 106.941	Volume: 152.875
Hydrophobic surface: 148.674	Hydrophilic surface: 186.151

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.