MMsINC Database Search


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MMsINC code: MMs03463111

Type: Neutral
Formula: C₆H₁₂NO₂-

SMILES:

OC(=O)C([NH-])CC(C)C

InChI:

InChI=1/C6H12NO2/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/q-1/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9904 kcal/mol

Physical Properties
Molecular Weight: 130.167 g/mol	logS: -0.86155	SlogP: 0.7686	Reactive groups: 0

Topological Properties
Globularity: 0.221378	Sterimol/B1: 1.969	Sterimol/B2: 3.43711	Sterimol/B3: 3.47991
Sterimol/B4: 4.6434	Sterimol/L: 9.91568

Surface and Volume Properties
Accessible surface: 320.133	Positive charged surface: 205.743	Negative charged surface: 114.39	Volume: 134.875
Hydrophobic surface: 143.978	Hydrophilic surface: 176.155

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 1	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.