MMsINC Database Search


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MMsINC code: MMs02476461

Type: Neutral
Formula: C₆H₁₃NO₃

SMILES:

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

InChI:

InChI=1/C6H13NO3/c1-3(6(9)10)5(8)4(2)7/h3-5,8H,7H2,1-2H3,(H,9,10)/t3-,4+,5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.8791 kcal/mol

Physical Properties
Molecular Weight: 147.174 g/mol	logS: 0.5139	SlogP: -0.5848	Reactive groups: 0

Topological Properties
Globularity: 0.236167	Sterimol/B1: 2.11478	Sterimol/B2: 2.54801	Sterimol/B3: 4.19796
Sterimol/B4: 4.26424	Sterimol/L: 10.5796

Surface and Volume Properties
Accessible surface: 325.79	Positive charged surface: 218.426	Negative charged surface: 107.364	Volume: 141.75
Hydrophobic surface: 119.785	Hydrophilic surface: 206.005

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.