MMsINC Database Search


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MMsINC code: MMs03127912

Type: Neutral
Formula: C₁₁H₁₄N₂O₅

SMILES:

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

InChI:

InChI=1/C11H14N2O5/c1-2-18-11(15)8(12)5-7-3-4-10(14)9(6-7)13(16)17/h3-4,6,8,14H,2,5,12H2,1H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7787 kcal/mol

Physical Properties
Molecular Weight: 254.242 g/mol	logS: -2.27493	SlogP: 0.73327	Reactive groups: 0

Topological Properties
Globularity: 0.0387951	Sterimol/B1: 2.77877	Sterimol/B2: 3.26493	Sterimol/B3: 3.77248
Sterimol/B4: 5.62312	Sterimol/L: 14.8807

Surface and Volume Properties
Accessible surface: 475.503	Positive charged surface: 276.094	Negative charged surface: 199.409	Volume: 225
Hydrophobic surface: 254.677	Hydrophilic surface: 220.826

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.