MMsINC Database Search


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MMsINC code: MMs03443796

Type: Neutral
Formula: C₇H₁₁NO₄

SMILES:

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

InChI:

InChI=1/C7H11NO4/c1-4(9)3-6(10)8-5(2)7(11)12/h3,5,8,10H,1-2H3,(H,11,12)/b6-3-/t5-/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.81 kcal/mol

Physical Properties
Molecular Weight: 173.168 g/mol	logS: -0.2551	SlogP: 0.0375	Reactive groups: 1

Topological Properties
Globularity: 0.0662329	Sterimol/B1: 2.2715	Sterimol/B2: 2.43584	Sterimol/B3: 3.51345
Sterimol/B4: 4.9781	Sterimol/L: 12.6927

Surface and Volume Properties
Accessible surface: 371.639	Positive charged surface: 231.556	Negative charged surface: 140.084	Volume: 156.875
Hydrophobic surface: 186.811	Hydrophilic surface: 184.828

Pharmacophoric Properties
Hydrogen bond donors: 5	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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