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MMsINC code: MMs00996492

Type: Ionized
Formula: C₁₇H₂₂NO₃+

SMILES:

O1c2c3C4(C1CC(O)C=C4)CC[NH+](Cc3ccc2OC)C

InChI:

InChI=1/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/p+1/t12-,14+,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9389 kcal/mol

Physical Properties
Molecular Weight: 288.367 g/mol	logS: -2.27019	SlogP: 0.6996	Reactive groups: 0

Topological Properties
Globularity: 0.156454	Sterimol/B1: 1.99962	Sterimol/B2: 2.97287	Sterimol/B3: 3.75823
Sterimol/B4: 9.51237	Sterimol/L: 12.2701

Surface and Volume Properties
Accessible surface: 503.19	Positive charged surface: 404.802	Negative charged surface: 98.3876	Volume: 282.875
Hydrophobic surface: 375.769	Hydrophilic surface: 127.421

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs00996491
CHEMDIV-ZINC05525593