MMsINC Database Search


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MMsINC code: MMs02366525

Type: Neutral
Formula: C₈H₁₇NO₂

SMILES:

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

InChI:

InChI=1/C8H17NO2/c1-5(2)4-6(3)7(9)8(10)11/h5-7H,4,9H2,1-3H3,(H,10,11)/t6-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4084 kcal/mol

Physical Properties
Molecular Weight: 159.229 g/mol	logS: -1.55415	SlogP: 1.0805	Reactive groups: 0

Topological Properties
Globularity: 0.195245	Sterimol/B1: 2.03936	Sterimol/B2: 3.79059	Sterimol/B3: 3.97442
Sterimol/B4: 4.72535	Sterimol/L: 11.2826

Surface and Volume Properties
Accessible surface: 362.631	Positive charged surface: 248.105	Negative charged surface: 114.526	Volume: 171.375
Hydrophobic surface: 172.123	Hydrophilic surface: 190.508

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.