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MMsINC code: MMs03306454

Type: Ionized
Formula: C₁₇H₂₄NO₃+

SMILES:

O(C(=O)C(CO)c1ccccc1)C1C2[NH+](C(CC1)CC2)C

InChI:

InChI=1/C17H23NO3/c1-18-13-7-9-15(18)16(10-8-13)21-17(20)14(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/p+1/t13-,14+,15+,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6579 kcal/mol

Physical Properties
Molecular Weight: 290.383 g/mol	logS: -2.47836	SlogP: 0.5138	Reactive groups: 0

Topological Properties
Globularity: 0.113043	Sterimol/B1: 2.17838	Sterimol/B2: 2.62188	Sterimol/B3: 5.46711
Sterimol/B4: 5.73143	Sterimol/L: 15.6901

Surface and Volume Properties
Accessible surface: 534.206	Positive charged surface: 382.993	Negative charged surface: 151.213	Volume: 295.75
Hydrophobic surface: 447.683	Hydrophilic surface: 86.523

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 4

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:

MMs03306453
PUBCHEM-ZINC05557958