MMsINC Database Search


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MMsINC code: MMs03268829

Type: Neutral
Formula: C₅H₉NO₃

SMILES:

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

InChI:

InChI=1/C5H9NO3/c1-3(7)4(6)2-5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.4146 kcal/mol

Physical Properties
Molecular Weight: 131.131 g/mol	logS: 0.50163	SlogP: -0.6226	Reactive groups: 0

Topological Properties
Globularity: 0.139026	Sterimol/B1: 2.32516	Sterimol/B2: 2.68245	Sterimol/B3: 3.16946
Sterimol/B4: 4.79872	Sterimol/L: 10.2861

Surface and Volume Properties
Accessible surface: 304.723	Positive charged surface: 192.214	Negative charged surface: 112.509	Volume: 121.5
Hydrophobic surface: 122.876	Hydrophilic surface: 181.847

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.