MMsINC Database Search


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

MMsINC code: MMs01714810

Type: Ionized
Formula: C₁₈H₂₈NO₄+

SMILES:

O(C(=O)C1CC[NH+](CC1)CC(O)COCc1ccccc1)CC

InChI:

InChI=1/C18H27NO4/c1-2-23-18(21)16-8-10-19(11-9-16)12-17(20)14-22-13-15-6-4-3-5-7-15/h3-7,16-17,20H,2,8-14H2,1H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3891 kcal/mol

Physical Properties
Molecular Weight: 322.425 g/mol	logS: -2.21628	SlogP: 0.6885	Reactive groups: 0

Topological Properties
Globularity: 0.050031	Sterimol/B1: 2.59723	Sterimol/B2: 3.7751	Sterimol/B3: 4.37871
Sterimol/B4: 4.93323	Sterimol/L: 20.7623

Surface and Volume Properties
Accessible surface: 643.245	Positive charged surface: 480.035	Negative charged surface: 163.21	Volume: 331.5
Hydrophobic surface: 532.708	Hydrophilic surface: 110.537

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01714809
ENAMINE-ZINC06940313