MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02544275

Type: Neutral
Formula: C₈H₁₃NO₃

SMILES:

O(C(=O)C(N=C=O)CC(C)C)C

InChI:

InChI=1/C8H13NO3/c1-6(2)4-7(9-5-10)8(11)12-3/h6-7H,4H2,1-3H3/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3777 kcal/mol

Physical Properties
Molecular Weight: 171.196 g/mol	logS: -1.45892	SlogP: 0.9099	Reactive groups: 1

Topological Properties
Globularity: 0.154832	Sterimol/B1: 2.00421	Sterimol/B2: 3.74017	Sterimol/B3: 4.52466
Sterimol/B4: 5.61733	Sterimol/L: 11.3362

Surface and Volume Properties
Accessible surface: 387.635	Positive charged surface: 265.522	Negative charged surface: 122.113	Volume: 171.75
Hydrophobic surface: 226.6	Hydrophilic surface: 161.035

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.