MMsINC Database Search


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MMsINC code: MMs02341255

Type: Neutral
Formula: C₆H₁₃NO₃

SMILES:

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

InChI:

InChI=1/C6H13NO3/c1-3(2)5(8)4(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t4-,5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.487 kcal/mol

Physical Properties
Molecular Weight: 147.174 g/mol	logS: 0.19405	SlogP: -0.5848	Reactive groups: 0

Topological Properties
Globularity: 0.268271	Sterimol/B1: 2.13658	Sterimol/B2: 3.44711	Sterimol/B3: 3.81495
Sterimol/B4: 4.8842	Sterimol/L: 9.88604

Surface and Volume Properties
Accessible surface: 327.943	Positive charged surface: 221.71	Negative charged surface: 106.233	Volume: 143.5
Hydrophobic surface: 120.807	Hydrophilic surface: 207.136

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: no related molecules available.