MMsINC Database Search


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MMsINC code: MMs03034639

Type: Neutral
Formula: C₆H₁₃NO₄

SMILES:

OC(CCC(N)C(O)=O)CO

InChI:

InChI=1/C6H13NO4/c7-5(6(10)11)2-1-4(9)3-8/h4-5,8-9H,1-3,7H2,(H,10,11)/t4-,5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4828 kcal/mol

Physical Properties
Molecular Weight: 163.173 g/mol	logS: 0.7238	SlogP: -1.4683	Reactive groups: 0

Topological Properties
Globularity: 0.10696	Sterimol/B1: 2.63612	Sterimol/B2: 3.44194	Sterimol/B3: 3.59428
Sterimol/B4: 3.85985	Sterimol/L: 12.0777

Surface and Volume Properties
Accessible surface: 359.194	Positive charged surface: 252.429	Negative charged surface: 106.765	Volume: 149.625
Hydrophobic surface: 120.965	Hydrophilic surface: 238.229

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.