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MMsINC code: MMs03687734

Type: Ionized
Formula: C₁₇H₂₄NO₃+

SMILES:

O(C(=O)C)C1CC2[NH+](C(CC2)C1C(O)c1ccccc1)C

InChI:

InChI=1/C17H23NO3/c1-11(19)21-15-10-13-8-9-14(18(13)2)16(15)17(20)12-6-4-3-5-7-12/h3-7,13-17,20H,8-10H2,1-2H3/p+1/t13-,14+,15+,16+,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.02 kcal/mol

Physical Properties
Molecular Weight: 290.383 g/mol	logS: -2.42425	SlogP: 0.8128	Reactive groups: 0

Topological Properties
Globularity: 0.190533	Sterimol/B1: 2.18651	Sterimol/B2: 3.23157	Sterimol/B3: 4.62043
Sterimol/B4: 7.46133	Sterimol/L: 14.2901

Surface and Volume Properties
Accessible surface: 514.711	Positive charged surface: 358.348	Negative charged surface: 156.364	Volume: 296.75
Hydrophobic surface: 416.408	Hydrophilic surface: 98.303

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 5

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:

MMs03687733
PUBCHEM-ZINC06363545