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MMsINC code: MMs03371640

Type: Ionized
Formula: C₁₈H₂₆NO₃+

SMILES:

O(C(=O)CC(O)(C)c1ccccc1)C1CC2[NH+](C(C1)CC2)C

InChI:

InChI=1/C18H25NO3/c1-18(21,13-6-4-3-5-7-13)12-17(20)22-16-10-14-8-9-15(11-16)19(14)2/h3-7,14-16,21H,8-12H2,1-2H3/p+1/t14-,15+,16-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1353 kcal/mol

Physical Properties
Molecular Weight: 304.41 g/mol	logS: -2.75146	SlogP: 1.347	Reactive groups: 1

Topological Properties
Globularity: 0.0902099	Sterimol/B1: 1.969	Sterimol/B2: 3.63833	Sterimol/B3: 4.45767
Sterimol/B4: 5.73168	Sterimol/L: 16.6323

Surface and Volume Properties
Accessible surface: 559.405	Positive charged surface: 407.789	Negative charged surface: 151.616	Volume: 313.875
Hydrophobic surface: 457.379	Hydrophilic surface: 102.026

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03371639
PUBCHEM-ZINC05752391