MMsINC Database Search


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MMsINC code: MMs03463481

Type: Neutral
Formula: C₅H₁₀NO₂-

SMILES:

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

InChI:

InChI=1/C5H10NO2/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/q-1/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7347 kcal/mol

Physical Properties
Molecular Weight: 116.14 g/mol	logS: -0.03288	SlogP: 0.3785	Reactive groups: 0

Topological Properties
Globularity: 0.18557	Sterimol/B1: 2.05387	Sterimol/B2: 2.71471	Sterimol/B3: 3.19202
Sterimol/B4: 5.80869	Sterimol/L: 8.83216

Surface and Volume Properties
Accessible surface: 288.837	Positive charged surface: 181.043	Negative charged surface: 107.794	Volume: 118.25
Hydrophobic surface: 120.284	Hydrophilic surface: 168.553

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.