MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00697355

Type: Ionized
Formula: C₂₃H₂₈NO₄+

SMILES:

O1C=C(c2ccccc2OC)C(=O)c2c1c(C[NH+](CCCC)CC)c(O)cc2

InChI:

InChI=1/C23H27NO4/c1-4-6-13-24(5-2)14-18-20(25)12-11-17-22(26)19(15-28-23(17)18)16-9-7-8-10-21(16)27-3/h7-12,15,25H,4-6,13-14H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7919 kcal/mol

Physical Properties
Molecular Weight: 382.48 g/mol	logS: -5.16618	SlogP: 3.4883	Reactive groups: 1

Topological Properties
Globularity: 0.0983628	Sterimol/B1: 2.42303	Sterimol/B2: 3.06944	Sterimol/B3: 6.16196
Sterimol/B4: 8.30506	Sterimol/L: 18.4921

Surface and Volume Properties
Accessible surface: 684.738	Positive charged surface: 494.553	Negative charged surface: 190.185	Volume: 389.5
Hydrophobic surface: 575.292	Hydrophilic surface: 109.446

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs00697354
CHEMBRIDGE-ZINC01782068