MMsINC Database Search


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MMsINC code: MMs02277843

Type: Neutral
Formula: C₉H₁₂N₂O₅

SMILES:

O1C(COC1CN1C=CC(=O)NC1=O)CO

InChI:

InChI=1/C9H12N2O5/c12-4-6-5-15-8(16-6)3-11-2-1-7(13)10-9(11)14/h1-2,6,8,12H,3-5H2,(H,10,13,14)/t6-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.8083 kcal/mol

Physical Properties
Molecular Weight: 228.204 g/mol	logS: -0.41937	SlogP: -1.2143	Reactive groups: 0

Topological Properties
Globularity: 0.257077	Sterimol/B1: 2.44296	Sterimol/B2: 3.01709	Sterimol/B3: 4.14105
Sterimol/B4: 5.74812	Sterimol/L: 10.5831

Surface and Volume Properties
Accessible surface: 402.427	Positive charged surface: 285.354	Negative charged surface: 117.072	Volume: 194.375
Hydrophobic surface: 222.014	Hydrophilic surface: 180.413

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.