MMsINC Database Search


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MMsINC code: MMs03838216

Type: Neutral
Formula: C₁₄H₁₅N₂O₄+

SMILES:

O1CCC(OC(=O)C[n+]2c3c([nH]c2C)cccc3)C1=O

InChI:

InChI=1/C14H14N2O4/c1-9-15-10-4-2-3-5-11(10)16(9)8-13(17)20-12-6-7-19-14(12)18/h2-5,12H,6-8H2,1H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3242 kcal/mol

Physical Properties
Molecular Weight: 275.284 g/mol	logS: -2.83344	SlogP: 0.88892	Reactive groups: 1

Topological Properties
Globularity: 0.0591851	Sterimol/B1: 2.25229	Sterimol/B2: 2.95038	Sterimol/B3: 3.40795
Sterimol/B4: 8.20209	Sterimol/L: 14.405

Surface and Volume Properties
Accessible surface: 500.438	Positive charged surface: 327.325	Negative charged surface: 173.113	Volume: 253.5
Hydrophobic surface: 359.593	Hydrophilic surface: 140.845

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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.