MMsINC Database Search


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MMsINC code: MMs02625829

Type: Neutral
Formula: C₉H₁₂N₂O₅

SMILES:

O1C(OCC1N1C=C(C)C(=O)NC1=O)CO

InChI:

InChI=1/C9H12N2O5/c1-5-2-11(9(14)10-8(5)13)6-4-15-7(3-12)16-6/h2,6-7,12H,3-4H2,1H3,(H,10,13,14)/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.3684 kcal/mol

Physical Properties
Molecular Weight: 228.204 g/mol	logS: -0.31705	SlogP: -0.8667	Reactive groups: 0

Topological Properties
Globularity: 0.0727554	Sterimol/B1: 2.16665	Sterimol/B2: 2.8947	Sterimol/B3: 3.08709
Sterimol/B4: 6.85905	Sterimol/L: 12.3489

Surface and Volume Properties
Accessible surface: 411.35	Positive charged surface: 286.404	Negative charged surface: 124.946	Volume: 192.5
Hydrophobic surface: 232.807	Hydrophilic surface: 178.543

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.