MMsINC Database Search


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

MMsINC code: MMs03070371

Type: Ionized
Formula: C₂₄H₂₆NO₄-

SMILES:

O(C1CCCCC1)c1cc2c([nH]c(-c3ccc(OCC)cc3)c2CC(=O)[O-])cc1

InChI:

InChI=1/C24H27NO4/c1-2-28-17-10-8-16(9-11-17)24-21(15-23(26)27)20-14-19(12-13-22(20)25-24)29-18-6-4-3-5-7-18/h8-14,18,25H,2-7,15H2,1H3,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.885 kcal/mol

Physical Properties
Molecular Weight: 392.475 g/mol	logS: -6.26039	SlogP: 4.23747	Reactive groups: 0

Topological Properties
Globularity: 0.0272801	Sterimol/B1: 3.34532	Sterimol/B2: 3.38241	Sterimol/B3: 3.42857
Sterimol/B4: 6.68778	Sterimol/L: 20.8769

Surface and Volume Properties
Accessible surface: 681.67	Positive charged surface: 448.771	Negative charged surface: 228.195	Volume: 391
Hydrophobic surface: 566.257	Hydrophilic surface: 115.413

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

MMs03070370
PUBCHEM-ZINC03752649