MMsINC Database Search


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MMsINC code: MMs03091902

Type: Ionized
Formula: C₁₇H₂₄NO₃+

SMILES:

O1c2c3C4(C1CC(O)CC4)CC[NH+](Cc3ccc2OC)C

InChI:

InChI=1/C17H23NO3/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/h3-4,12,14,19H,5-10H2,1-2H3/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)=74.9366 kcal/mol

Physical Properties
Molecular Weight: 290.383 g/mol	logS: -2.16791	SlogP: 0.9236	Reactive groups: 0

Topological Properties
Globularity: 0.158171	Sterimol/B1: 2.75228	Sterimol/B2: 3.38168	Sterimol/B3: 3.90297
Sterimol/B4: 8.64609	Sterimol/L: 13.354

Surface and Volume Properties
Accessible surface: 498.952	Positive charged surface: 410.525	Negative charged surface: 88.4266	Volume: 289.875
Hydrophobic surface: 413.727	Hydrophilic surface: 85.225

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

search links for this molecule:

Parent related molecule:

MMs03091901
PUBCHEM-ZINC04102421