MMsINC Database Search


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MMsINC code: MMs02415516

Type: Neutral
Formula: C₉H₁₀N₂O₅

SMILES:

O1C(C2OC2C1N1C=CC(=O)NC1=O)CO

InChI:

InChI=1/C9H10N2O5/c12-3-4-6-7(16-6)8(15-4)11-2-1-5(13)10-9(11)14/h1-2,4,6-8,12H,3H2,(H,10,13,14)/t4-,6-,7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.3499 kcal/mol

Physical Properties
Molecular Weight: 226.188 g/mol	logS: -0.56821	SlogP: -1.4635	Reactive groups: 1

Topological Properties
Globularity: 0.0675007	Sterimol/B1: 2.53342	Sterimol/B2: 2.82432	Sterimol/B3: 3.35118
Sterimol/B4: 6.12131	Sterimol/L: 12.3472

Surface and Volume Properties
Accessible surface: 395.845	Positive charged surface: 231.524	Negative charged surface: 164.321	Volume: 184.875
Hydrophobic surface: 195.57	Hydrophilic surface: 200.275

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.