MMsINC Database Search


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MMsINC code: MMs02314035

Type: Ionized
Formula: C₁₇H₂₄NO₃+

SMILES:

Oc1ccc2c(cccc2)c1C[NH+](CC(O)C)CC(O)C

InChI:

InChI=1/C17H23NO3/c1-12(19)9-18(10-13(2)20)11-16-15-6-4-3-5-14(15)7-8-17(16)21/h3-8,12-13,19-21H,9-11H2,1-2H3/p+1/t12-,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4547 kcal/mol

Physical Properties
Molecular Weight: 290.383 g/mol	logS: -2.99721	SlogP: 0.9583	Reactive groups: 0

Topological Properties
Globularity: 0.216708	Sterimol/B1: 2.24989	Sterimol/B2: 3.03186	Sterimol/B3: 5.80632
Sterimol/B4: 8.22397	Sterimol/L: 14.324

Surface and Volume Properties
Accessible surface: 542.9	Positive charged surface: 375.831	Negative charged surface: 158.23	Volume: 300.625
Hydrophobic surface: 412.211	Hydrophilic surface: 130.689

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs02314034
NCID-ZINC01679457