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MMsINC code: MMs03466440

Type: Ionized
Formula: C₁₇H₂₂NO₃+

SMILES:

O1C=2C3(CC(O)CC=2)CC[NH+](Cc2cc(OC)cc1c23)C

InChI:

InChI=1/C17H21NO3/c1-18-6-5-17-9-12(19)3-4-15(17)21-14-8-13(20-2)7-11(10-18)16(14)17/h4,7-8,12,19H,3,5-6,9-10H2,1-2H3/p+1/t12-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3513 kcal/mol

Physical Properties
Molecular Weight: 288.367 g/mol	logS: -2.53787	SlogP: 1.0488	Reactive groups: 0

Topological Properties
Globularity: 0.150052	Sterimol/B1: 1.96923	Sterimol/B2: 3.77207	Sterimol/B3: 3.78779
Sterimol/B4: 9.35737	Sterimol/L: 13.746

Surface and Volume Properties
Accessible surface: 501.962	Positive charged surface: 397.503	Negative charged surface: 104.459	Volume: 284.75
Hydrophobic surface: 398.808	Hydrophilic surface: 103.154

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

MMs03466439
PUBCHEM-ZINC05966655