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MMsINC code: MMs03400313

Type: Ionized
Formula: C₂₃H₃₀NO₄+

SMILES:

O(C)c1c2-c3cc(OC)c(O)cc3CC3[NH+](CCc(cc1OC)c23)CCCC

InChI:

InChI=1/C23H29NO4/c1-5-6-8-24-9-7-14-12-20(27-3)23(28-4)22-16-13-19(26-2)18(25)11-15(16)10-17(24)21(14)22/h11-13,17,25H,5-10H2,1-4H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.656 kcal/mol

Physical Properties
Molecular Weight: 384.496 g/mol	logS: -4.85945	SlogP: 3.01874	Reactive groups: 0

Topological Properties
Globularity: 0.0617332	Sterimol/B1: 3.10559	Sterimol/B2: 4.16723	Sterimol/B3: 6.11789
Sterimol/B4: 7.8131	Sterimol/L: 17.0702

Surface and Volume Properties
Accessible surface: 661.829	Positive charged surface: 542.658	Negative charged surface: 115.073	Volume: 390.375
Hydrophobic surface: 569.47	Hydrophilic surface: 92.359

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs03400312
PUBCHEM-ZINC05821270