MMsINC Database Search


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MMsINC code: MMs00454698

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3823 kcal/mol

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

Topological Properties
Globularity: 0.154151	Sterimol/B1: 2.42023	Sterimol/B2: 2.56933	Sterimol/B3: 3.97605
Sterimol/B4: 6.91064	Sterimol/L: 11.3192

Surface and Volume Properties
Accessible surface: 381.412	Positive charged surface: 262.137	Negative charged surface: 119.275	Volume: 171.625
Hydrophobic surface: 225.586	Hydrophilic surface: 155.826

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

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Ions/Tautomers related molecules: no related molecules available.