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MMsINC code: MMs01262752

Type: Neutral
Formula: C₁₆H₁₅N₂O₃-

SMILES:

O=C1N2C(CC1)(c1[nH]c3c(c1CC2C(=O)[O-])cccc3)C

InChI:

InChI=1/C16H16N2O3/c1-16-7-6-13(19)18(16)12(15(20)21)8-10-9-4-2-3-5-11(9)17-14(10)16/h2-5,12,17H,6-8H2,1H3,(H,20,21)/p-1/t12-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0914 kcal/mol

Physical Properties
Molecular Weight: 283.307 g/mol	logS: -2.86774	SlogP: 0.99157	Reactive groups: 0

Topological Properties
Globularity: 0.121084	Sterimol/B1: 2.27821	Sterimol/B2: 2.91621	Sterimol/B3: 5.26972
Sterimol/B4: 7.00636	Sterimol/L: 12.9478

Surface and Volume Properties
Accessible surface: 478.725	Positive charged surface: 266.285	Negative charged surface: 207.932	Volume: 260.75
Hydrophobic surface: 333.167	Hydrophilic surface: 145.558

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

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

MMs01262753
ENAMINE-ZINC02631689