MMsINC Database Search


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MMsINC code: MMs03374305

Type: Neutral
Formula: C₈H₁₇NO₃

SMILES:

OC(CNC(C(C)C)C(O)=O)C

InChI:

InChI=1/C8H17NO3/c1-5(2)7(8(11)12)9-4-6(3)10/h5-7,9-10H,4H2,1-3H3,(H,11,12)/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9099 kcal/mol

Physical Properties
Molecular Weight: 175.228 g/mol	logS: -0.20874	SlogP: 0.066	Reactive groups: 0

Topological Properties
Globularity: 0.168889	Sterimol/B1: 2.07719	Sterimol/B2: 2.64254	Sterimol/B3: 4.86506
Sterimol/B4: 5.07539	Sterimol/L: 11.3762

Surface and Volume Properties
Accessible surface: 389.419	Positive charged surface: 279.086	Negative charged surface: 110.333	Volume: 180
Hydrophobic surface: 199.546	Hydrophilic surface: 189.873

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.