MMsINC Database Search


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MMsINC code: MMs03166771

Type: Neutral
Formula: C₆H₁₁NO₃

SMILES:

OC(=O)C(NC=O)C(C)C

InChI:

InChI=1/C6H11NO3/c1-4(2)5(6(9)10)7-3-8/h3-5H,1-2H3,(H,7,8)(H,9,10)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6283 kcal/mol

Physical Properties
Molecular Weight: 145.158 g/mol	logS: -0.38598	SlogP: -0.1584	Reactive groups: 0

Topological Properties
Globularity: 0.304743	Sterimol/B1: 2.46445	Sterimol/B2: 3.58321	Sterimol/B3: 4.02473
Sterimol/B4: 4.17766	Sterimol/L: 9.57155

Surface and Volume Properties
Accessible surface: 318.809	Positive charged surface: 216.767	Negative charged surface: 102.043	Volume: 137.625
Hydrophobic surface: 133.096	Hydrophilic surface: 185.713

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

MMs03166772
PUBCHEM-ZINC04759557