MMsINC Database Search


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MMsINC code: MMs02125364

Type: Ionized
Formula: C₁₇H₂₀NO₃-

SMILES:

O1CCc2c([nH]c3c2cccc3CC)C1(CC(=O)[O-])CC

InChI:

InChI=1/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9052 kcal/mol

Physical Properties
Molecular Weight: 286.351 g/mol	logS: -3.47065	SlogP: 2.35974	Reactive groups: 0

Topological Properties
Globularity: 0.205295	Sterimol/B1: 2.51175	Sterimol/B2: 3.06256	Sterimol/B3: 5.7999
Sterimol/B4: 7.28471	Sterimol/L: 12.743

Surface and Volume Properties
Accessible surface: 515.09	Positive charged surface: 326.958	Negative charged surface: 182.467	Volume: 285.625
Hydrophobic surface: 378.919	Hydrophilic surface: 136.171

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

search links for this molecule:

Parent related molecule:

MMs02125363
LOPAC-ZINC00057313