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MMsINC code: MMs02824553

Type: Ionized
Formula: C₂₃H₃₀NO₃+

SMILES:

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

InChI:

InChI=1/C23H29NO3/c1-2-16-24-17-9-14-21(24)15-18-27-22(25)23(26,19-10-5-3-6-11-19)20-12-7-4-8-13-20/h3-8,10-13,21,26H,2,9,14-18H2,1H3/p+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2803 kcal/mol

Physical Properties
Molecular Weight: 368.497 g/mol	logS: -4.4886	SlogP: 2.6246	Reactive groups: 0

Topological Properties
Globularity: 0.0651617	Sterimol/B1: 3.53713	Sterimol/B2: 3.6308	Sterimol/B3: 4.11617
Sterimol/B4: 7.9541	Sterimol/L: 17.701

Surface and Volume Properties
Accessible surface: 695.895	Positive charged surface: 472.867	Negative charged surface: 223.028	Volume: 387.75
Hydrophobic surface: 613.214	Hydrophilic surface: 82.681

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:

MMs02824552
PUBCHEM-ZINC01847387