MMsINC Database Search


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MMsINC code: MMs03329635

Type: Neutral
Formula: C₈H₁₂N₂O₅

SMILES:

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

InChI:

InChI=1/C8H12N2O5/c1-4(11)2-7(13)10-5(8(14)15)3-6(9)12/h2,5,11H,3H2,1H3,(H2,9,12)(H,10,13)(H,14,15)/b4-2-/t5-/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.3592 kcal/mol

Physical Properties
Molecular Weight: 216.193 g/mol	logS: -0.10669	SlogP: -1.107	Reactive groups: 0

Topological Properties
Globularity: 0.079652	Sterimol/B1: 2.51561	Sterimol/B2: 3.45025	Sterimol/B3: 3.96539
Sterimol/B4: 5.71912	Sterimol/L: 12.3254

Surface and Volume Properties
Accessible surface: 416.927	Positive charged surface: 252.593	Negative charged surface: 164.334	Volume: 187.125
Hydrophobic surface: 164.506	Hydrophilic surface: 252.421

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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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