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MMsINC code: MMs02826465

Type: Ionized
Formula: C₂₀H₂₄NO₃+

SMILES:

O(CC1[NH+](CCC1)C)C(=O)C(O)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H23NO3/c1-21-14-8-13-18(21)15-24-19(22)20(23,16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-7,9-12,18,23H,8,13-15H2,1H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0662 kcal/mol

Physical Properties
Molecular Weight: 326.416 g/mol	logS: -3.75785	SlogP: 1.4543	Reactive groups: 0

Topological Properties
Globularity: 0.144672	Sterimol/B1: 3.02162	Sterimol/B2: 5.03221	Sterimol/B3: 5.17057
Sterimol/B4: 5.8829	Sterimol/L: 15.3177

Surface and Volume Properties
Accessible surface: 568.029	Positive charged surface: 393.707	Negative charged surface: 174.322	Volume: 336.25
Hydrophobic surface: 491.044	Hydrophilic surface: 76.985

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

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:

MMs02826464
PUBCHEM-ZINC01852539