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MMsINC code: MMs02525985

Type: Ionized
Formula: C₁₇H₂₆NO₃+

SMILES:

O(C(=O)C(O)c1ccccc1)C1CC([NH+](C)C(C1)C)(C)C

InChI:

InChI=1/C17H25NO3/c1-12-10-14(11-17(2,3)18(12)4)21-16(20)15(19)13-8-6-5-7-9-13/h5-9,12,14-15,19H,10-11H2,1-4H3/p+1/t12-,14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0645 kcal/mol

Physical Properties
Molecular Weight: 292.399 g/mol	logS: -2.97158	SlogP: 1.2029	Reactive groups: 0

Topological Properties
Globularity: 0.182273	Sterimol/B1: 2.91788	Sterimol/B2: 3.21332	Sterimol/B3: 4.88125
Sterimol/B4: 6.56812	Sterimol/L: 12.9187

Surface and Volume Properties
Accessible surface: 521.716	Positive charged surface: 364.714	Negative charged surface: 157.002	Volume: 307.75
Hydrophobic surface: 392.56	Hydrophilic surface: 129.156

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

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Parent related molecule:

MMs02525984
NIH-ZINC03875690