MMsINC Database Search


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MMsINC code: MMs00005493

Type: Neutral
Formula: C₉H₁₀N₂O₅

SMILES:

Oc1ccc(cc1[N+](=O)[O-])CC(N)C(O)=O

InChI:

InChI=1/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2294 kcal/mol

Physical Properties
Molecular Weight: 226.188 g/mol	logS: -1.53539	SlogP: 0.25477	Reactive groups: 0

Topological Properties
Globularity: 0.0579182	Sterimol/B1: 2.50376	Sterimol/B2: 2.67609	Sterimol/B3: 3.56359
Sterimol/B4: 6.29005	Sterimol/L: 12.3331

Surface and Volume Properties
Accessible surface: 399.979	Positive charged surface: 204.887	Negative charged surface: 195.092	Volume: 187.25
Hydrophobic surface: 143.321	Hydrophilic surface: 256.658

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

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Ions/Tautomers related molecules: no related molecules available.