MMsINC Database Search


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MMsINC code: MMs00482157

Type: Neutral
Formula: C₆H₁₁NO₄

SMILES:

O(C(=O)C(N)CCC(O)=O)C

InChI:

InChI=1/C6H11NO4/c1-11-6(10)4(7)2-3-5(8)9/h4H,2-3,7H2,1H3,(H,8,9)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.7016 kcal/mol

Physical Properties
Molecular Weight: 161.157 g/mol	logS: 0.2304	SlogP: -0.6485	Reactive groups: 0

Topological Properties
Globularity: 0.0738567	Sterimol/B1: 2.34679	Sterimol/B2: 2.85756	Sterimol/B3: 2.859
Sterimol/B4: 5.19115	Sterimol/L: 12.1577

Surface and Volume Properties
Accessible surface: 361.113	Positive charged surface: 265.08	Negative charged surface: 96.0338	Volume: 145.75
Hydrophobic surface: 173.469	Hydrophilic surface: 187.644

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

MMs00482158
BACHEM-ZINC01530091