MMsINC Database Search


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

PUBCHEM-ZINC02020802

MMsINC code: MMs02856120

Type: Ionized
Formula: C₂₃H₂₆NO₄-

SMILES:

O(CC=C)c1c(cc(cc1CCC)C(=O)Nc1ccc(cc1)C(=O)[O-])CCC

InChI:

InChI=1/C23H27NO4/c1-4-7-17-14-19(15-18(8-5-2)21(17)28-13-6-3)22(25)24-20-11-9-16(10-12-20)23(26)27/h6,9-12,14-15H,3-5,7-8,13H2,1-2H3,(H,24,25)(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0154 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 380.464 g/mol	logS: -6.51315	SlogP: 3.77214	Reactive groups: 0

Topological Properties
Globularity: 0.0542925	Sterimol/B1: 2.28715	Sterimol/B2: 2.47991	Sterimol/B3: 4.43802
Sterimol/B4: 11.2123	Sterimol/L: 20.1222

Surface and Volume Properties
Accessible surface: 701.011	Positive charged surface: 413.655	Negative charged surface: 287.355	Volume: 386.875
Hydrophobic surface: 480.066	Hydrophilic surface: 220.945

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:

MMs02856119
PUBCHEM-ZINC02020802