MMsINC Database Search


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MMsINC code: MMs02805371

Type: Neutral
Formula: C₁₇H₁₇N₂O₃+

SMILES:

O(C(=O)c1[nH]c2c(cccc2)c1C(O)c1[n+](cccc1)C)C

InChI:

InChI=1/C17H16N2O3/c1-19-10-6-5-9-13(19)16(20)14-11-7-3-4-8-12(11)18-15(14)17(21)22-2/h3-10,16,20H,1-2H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.235 kcal/mol

Physical Properties
Molecular Weight: 297.334 g/mol	logS: -2.51275	SlogP: 2.3154	Reactive groups: 0

Topological Properties
Globularity: 0.164183	Sterimol/B1: 2.14824	Sterimol/B2: 2.56029	Sterimol/B3: 6.38994
Sterimol/B4: 7.68347	Sterimol/L: 14.4954

Surface and Volume Properties
Accessible surface: 509.695	Positive charged surface: 361.497	Negative charged surface: 145.602	Volume: 283.5
Hydrophobic surface: 390.507	Hydrophilic surface: 119.188

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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.