MMsINC Database Search


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MMsINC code: MMs03900353

Type: Neutral
Formula: C₁₁H₁₅N₂O₄+

SMILES:

Oc1[n+](C)c(N)c(cc1C(=O)C)C(OCC)=O

InChI:

InChI=1/C11H14N2O4/c1-4-17-11(16)8-5-7(6(2)14)10(15)13(3)9(8)12/h5H,4H2,1-3H3,(H2,12,14,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6947 kcal/mol

Physical Properties
Molecular Weight: 239.251 g/mol	logS: -0.99902	SlogP: 0.5374	Reactive groups: 0

Topological Properties
Globularity: 0.0274435	Sterimol/B1: 2.41785	Sterimol/B2: 2.53691	Sterimol/B3: 5.07279
Sterimol/B4: 5.76241	Sterimol/L: 13.0658

Surface and Volume Properties
Accessible surface: 451.554	Positive charged surface: 335.248	Negative charged surface: 116.306	Volume: 219.25
Hydrophobic surface: 252.954	Hydrophilic surface: 198.6

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
Chiral centers: 0

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.