MMsINC Database Search


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MMsINC code: MMs02255364

Type: Neutral
Formula: C₆H₁₃NO₂

SMILES:

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

InChI:

InChI=1/C6H13NO2/c1-4(2)6(3,7)5(8)9/h4H,7H2,1-3H3,(H,8,9)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2025 kcal/mol

Physical Properties
Molecular Weight: 131.175 g/mol	logS: -0.3357	SlogP: 0.4444	Reactive groups: 0

Topological Properties
Globularity: 0.344059	Sterimol/B1: 2.09908	Sterimol/B2: 3.22696	Sterimol/B3: 3.59953
Sterimol/B4: 5.51233	Sterimol/L: 9.17911

Surface and Volume Properties
Accessible surface: 306.825	Positive charged surface: 205.768	Negative charged surface: 101.057	Volume: 136.25
Hydrophobic surface: 134.72	Hydrophilic surface: 172.105

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.