MMsINC Database Search


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MMsINC code: MMs02144544

Type: Neutral
Formula: C₇H₁₅NO₂

SMILES:

OC(=O)C(NC)C(CC)C

InChI:

InChI=1/C7H15NO2/c1-4-5(2)6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8699 kcal/mol

Physical Properties
Molecular Weight: 145.202 g/mol	logS: -0.59929	SlogP: 0.7051	Reactive groups: 0

Topological Properties
Globularity: 0.234572	Sterimol/B1: 2.66038	Sterimol/B2: 2.79475	Sterimol/B3: 3.97543
Sterimol/B4: 4.98251	Sterimol/L: 10.645

Surface and Volume Properties
Accessible surface: 342.327	Positive charged surface: 260.121	Negative charged surface: 82.206	Volume: 155.75
Hydrophobic surface: 217.049	Hydrophilic surface: 125.278

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.