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MMsINC code: MMs00003456

Type: Ionized
Formula: C₁₇H₂₄NO₃+

SMILES:

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

InChI:

InChI=1/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(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)=54.1913 kcal/mol

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

Topological Properties
Globularity: 0.125559	Sterimol/B1: 3.20515	Sterimol/B2: 3.93252	Sterimol/B3: 4.12452
Sterimol/B4: 4.86392	Sterimol/L: 15.8448

Surface and Volume Properties
Accessible surface: 527.203	Positive charged surface: 380.259	Negative charged surface: 146.944	Volume: 297
Hydrophobic surface: 431.917	Hydrophilic surface: 95.286

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:

MMs00003455
ACROSORGANICS-ZINC00057173