MMsINC Database Search


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MMsINC code: MMs02359703

Type: Neutral
Formula: C₆H₁₃NO₃

SMILES:

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

InChI:

InChI=1/C6H13NO3/c1-2-3-4(8)5(7)6(9)10/h4-5,8H,2-3,7H2,1H3,(H,9,10)/t4-,5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4616 kcal/mol

Physical Properties
Molecular Weight: 147.174 g/mol	logS: -0.1194	SlogP: -0.4407	Reactive groups: 0

Topological Properties
Globularity: 0.103691	Sterimol/B1: 2.90731	Sterimol/B2: 3.10625	Sterimol/B3: 3.48781
Sterimol/B4: 3.8873	Sterimol/L: 11.2722

Surface and Volume Properties
Accessible surface: 337.793	Positive charged surface: 233.81	Negative charged surface: 103.983	Volume: 144
Hydrophobic surface: 140.192	Hydrophilic surface: 197.601

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs02359704
NCID-ZINC01742238