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MMsINC code: MMs02125292

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4755 kcal/mol

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

Topological Properties
Globularity: 0.128648	Sterimol/B1: 2.61912	Sterimol/B2: 2.87395	Sterimol/B3: 4.94546
Sterimol/B4: 7.41388	Sterimol/L: 12.5383

Surface and Volume Properties
Accessible surface: 507.067	Positive charged surface: 327.984	Negative charged surface: 173.044	Volume: 280.75
Hydrophobic surface: 390.808	Hydrophilic surface: 116.259

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

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Parent related molecule:

MMs02125291
LOPAC-ZINC00003642