MMsINC Database Search


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MMsINC code: MMs01736263

Type: Neutral
Formula: C₁₁H₁₄N₂O₄

SMILES:

O1NC(C)=C(C(CC)c2c(noc2O)C)C1=O

InChI:

InChI=1/C11H14N2O4/c1-4-7(8-5(2)12-16-10(8)14)9-6(3)13-17-11(9)15/h7,12,15H,4H2,1-3H3/t7-/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9162 kcal/mol

Physical Properties
Molecular Weight: 238.243 g/mol	logS: -2.20202	SlogP: 1.51762	Reactive groups: 0

Topological Properties
Globularity: 0.446469	Sterimol/B1: 2.12361	Sterimol/B2: 3.57481	Sterimol/B3: 5.82523
Sterimol/B4: 6.14035	Sterimol/L: 9.83547

Surface and Volume Properties
Accessible surface: 406.601	Positive charged surface: 232.858	Negative charged surface: 173.743	Volume: 213.875
Hydrophobic surface: 252.569	Hydrophilic surface: 154.032

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01736265
IBS-ZINC00451413