MMsINC Database Search


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MMsINC code: MMs03034396

Type: Neutral
Formula: C₆H₁₁NO₄

SMILES:

OC(=O)C(CCC(O)=O)CN

InChI:

InChI=1/C6H11NO4/c7-3-4(6(10)11)1-2-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.99805 kcal/mol

Physical Properties
Molecular Weight: 161.157 g/mol	logS: 0.88625	SlogP: -0.4893	Reactive groups: 0

Topological Properties
Globularity: 0.0855843	Sterimol/B1: 2.95672	Sterimol/B2: 2.96364	Sterimol/B3: 3.41274
Sterimol/B4: 4.37961	Sterimol/L: 11.2593

Surface and Volume Properties
Accessible surface: 346.118	Positive charged surface: 240.925	Negative charged surface: 105.193	Volume: 142.875
Hydrophobic surface: 101.083	Hydrophilic surface: 245.035

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs03034397
PUBCHEM-ZINC03652238