MMsINC Database Search


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MMsINC code: MMs02246198

Type: Tautomer
Formula: C₉H₁₂N₂O₅

SMILES:

O=C1CCC(=O)/C(=C(\O)/N)/C1NC(OC)=O

InChI:

InChI=1/C9H12N2O5/c1-16-9(15)11-7-5(13)3-2-4(12)6(7)8(10)14/h7,14H,2-3,10H2,1H3,(H,11,15)/b8-6-/t7-/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.878 kcal/mol

Physical Properties
Molecular Weight: 228.204 g/mol	logS: -0.35212	SlogP: -0.6287	Reactive groups: 1

Topological Properties
Globularity: 0.0899066	Sterimol/B1: 2.31955	Sterimol/B2: 3.9327	Sterimol/B3: 4.64152
Sterimol/B4: 4.91663	Sterimol/L: 11.9365

Surface and Volume Properties
Accessible surface: 405.797	Positive charged surface: 277.674	Negative charged surface: 128.123	Volume: 190.875
Hydrophobic surface: 206.156	Hydrophilic surface: 199.641

Pharmacophoric Properties
Hydrogen bond donors: 4	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

search links for this molecule:

Parent related molecule:

MMs02246195
NCID-ZINC01591510