MMsINC Database Search


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MMsINC code: MMs03374581

Type: Neutral
Formula: C₇H₁₅NO₃

SMILES:

OC(=O)C(NCCO)C(C)C

InChI:

InChI=1/C7H15NO3/c1-5(2)6(7(10)11)8-3-4-9/h5-6,8-9H,3-4H2,1-2H3,(H,10,11)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2552 kcal/mol

Physical Properties
Molecular Weight: 161.201 g/mol	logS: 0.11847	SlogP: -0.3225	Reactive groups: 0

Topological Properties
Globularity: 0.186727	Sterimol/B1: 2.44433	Sterimol/B2: 2.54585	Sterimol/B3: 4.27491
Sterimol/B4: 4.89719	Sterimol/L: 10.5553

Surface and Volume Properties
Accessible surface: 367.393	Positive charged surface: 268.594	Negative charged surface: 98.7985	Volume: 162.125
Hydrophobic surface: 190.391	Hydrophilic surface: 177.002

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.