MMsINC Database Search


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

MMsINC code: MMs03373884

Type: Ionized
Formula: C₁₈H₃₀NO₄+

SMILES:

O(CC(O)C[NH2+]C(C)C)c1ccc(cc1)C(O)COCC1CC1

InChI:

InChI=1/C18H29NO4/c1-13(2)19-9-16(20)11-23-17-7-5-15(6-8-17)18(21)12-22-10-14-3-4-14/h5-8,13-14,16,18-21H,3-4,9-12H2,1-2H3/p+1/t16-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.094 kcal/mol

Physical Properties
Molecular Weight: 324.441 g/mol	logS: -2.17206	SlogP: 0.9536	Reactive groups: 0

Topological Properties
Globularity: 0.0303837	Sterimol/B1: 2.19086	Sterimol/B2: 3.22955	Sterimol/B3: 3.81152
Sterimol/B4: 6.53949	Sterimol/L: 22.4505

Surface and Volume Properties
Accessible surface: 670.916	Positive charged surface: 497.238	Negative charged surface: 173.678	Volume: 341.375
Hydrophobic surface: 492.82	Hydrophilic surface: 178.096

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs03373883
PUBCHEM-ZINC05760472