MMsINC Database Search


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MMsINC code: MMs03443556

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-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.7539 kcal/mol

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

Topological Properties
Globularity: 0.0652304	Sterimol/B1: 2.24775	Sterimol/B2: 2.43292	Sterimol/B3: 3.5593
Sterimol/B4: 4.95167	Sterimol/L: 12.7583

Surface and Volume Properties
Accessible surface: 367.537	Positive charged surface: 230.89	Negative charged surface: 136.647	Volume: 158
Hydrophobic surface: 184.5	Hydrophilic surface: 183.037

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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