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MMsINC code: MMs03352915

Type: Ionized
Formula: C₁₈H₂₄NO₃+

SMILES:

O(C(=O)C1C2[NH+](C(CC1CC(=O)c1ccccc1)CC2)C)C

InChI:

InChI=1/C18H23NO3/c1-19-14-8-9-15(19)17(18(21)22-2)13(10-14)11-16(20)12-6-4-3-5-7-12/h3-7,13-15,17H,8-11H2,1-2H3/p+1/t13-,14+,15-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7503 kcal/mol

Physical Properties
Molecular Weight: 302.394 g/mol	logS: -2.58918	SlogP: 1.1142	Reactive groups: 0

Topological Properties
Globularity: 0.0818859	Sterimol/B1: 2.55026	Sterimol/B2: 4.31045	Sterimol/B3: 4.98959
Sterimol/B4: 6.33516	Sterimol/L: 15.3716

Surface and Volume Properties
Accessible surface: 547.646	Positive charged surface: 398.791	Negative charged surface: 148.855	Volume: 306.25
Hydrophobic surface: 475.44	Hydrophilic surface: 72.206

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs03352914
PUBCHEM-ZINC05700264