MMsINC Database Search


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MMsINC code: MMs02582119

Type: Neutral
Formula: C₈H₁₃NO₃

SMILES:

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

InChI:

InChI=1/C8H13NO3/c1-5(4-6(2)10)9-7(3)8(11)12/h4,7,9H,1-3H3,(H,11,12)/b5-4-/t7-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0694 kcal/mol

Physical Properties
Molecular Weight: 171.196 g/mol	logS: -0.59797	SlogP: 0.5419	Reactive groups: 1

Topological Properties
Globularity: 0.10849	Sterimol/B1: 2.19368	Sterimol/B2: 3.80027	Sterimol/B3: 3.89883
Sterimol/B4: 4.40677	Sterimol/L: 11.4601

Surface and Volume Properties
Accessible surface: 377.958	Positive charged surface: 226.466	Negative charged surface: 151.492	Volume: 167.5
Hydrophobic surface: 232.502	Hydrophilic surface: 145.456

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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