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MMsINC code: MMs02226203

Type: Ionized
Formula: C₁₆H₁₈NO₃-

SMILES:

O(C)c1cc2CCC3=NC(CCC3c2cc1)(C(=O)[O-])C

InChI:

InChI=1/C16H19NO3/c1-16(15(18)19)8-7-13-12-5-4-11(20-2)9-10(12)3-6-14(13)17-16/h4-5,9,13H,3,6-8H2,1-2H3,(H,18,19)/p-1/t13-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5108 kcal/mol

Physical Properties
Molecular Weight: 272.324 g/mol	logS: -2.97264	SlogP: 1.46837	Reactive groups: 0

Topological Properties
Globularity: 0.0753577	Sterimol/B1: 3.0539	Sterimol/B2: 4.05586	Sterimol/B3: 4.58903
Sterimol/B4: 4.68626	Sterimol/L: 15.2765

Surface and Volume Properties
Accessible surface: 483.072	Positive charged surface: 327.048	Negative charged surface: 156.024	Volume: 265.375
Hydrophobic surface: 382.337	Hydrophilic surface: 100.735

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02226202
NCID-ZINC01564543