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MMsINC code: MMs03486184

Type: Neutral
Formula: C₈H₁₃NO₃

SMILES:

OC(=O)C(\N=C(\CC(=O)C)/C)C

InChI:

InChI=1/C8H13NO3/c1-5(4-6(2)10)9-7(3)8(11)12/h7H,4H2,1-3H3,(H,11,12)/b9-5+/t7-/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8245 kcal/mol

Physical Properties
Molecular Weight: 171.196 g/mol	logS: -0.5677	SlogP: 0.8995	Reactive groups: 1

Topological Properties
Globularity: 0.137074	Sterimol/B1: 2.47315	Sterimol/B2: 2.5279	Sterimol/B3: 4.44527
Sterimol/B4: 4.8325	Sterimol/L: 11.6248

Surface and Volume Properties
Accessible surface: 387.369	Positive charged surface: 244.377	Negative charged surface: 142.992	Volume: 168.375
Hydrophobic surface: 238.294	Hydrophilic surface: 149.075

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs03486187
PUBCHEM-ZINC06007855