MMsINC Database Search


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MMsINC code: MMs03758590

Type: Neutral
Formula: C₆H₁₀NO₄-

SMILES:

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

InChI:

InChI=1/C6H10NO4/c1-11-5(8)3-2-4(7)6(9)10/h4,7H,2-3H2,1H3,(H,9,10)/q-1/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.661 kcal/mol

Physical Properties
Molecular Weight: 160.149 g/mol	logS: 0.20601	SlogP: -0.3243	Reactive groups: 1

Topological Properties
Globularity: 0.0699955	Sterimol/B1: 2.73817	Sterimol/B2: 2.98513	Sterimol/B3: 3.17528
Sterimol/B4: 4.18522	Sterimol/L: 12.13

Surface and Volume Properties
Accessible surface: 356.495	Positive charged surface: 242.169	Negative charged surface: 114.326	Volume: 143.75
Hydrophobic surface: 173.868	Hydrophilic surface: 182.627

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