MMsINC Database Search


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

MMsINC code: MMs02824281

Type: Ionized
Formula: C₂₀H₂₄NO₄-

SMILES:

O(C)c1cc2c(n(CC(=O)C3CCCCC3)c(C)c2CC(=O)[O-])cc1

InChI:

InChI=1/C20H25NO4/c1-13-16(11-20(23)24)17-10-15(25-2)8-9-18(17)21(13)12-19(22)14-6-4-3-5-7-14/h8-10,14H,3-7,11-12H2,1-2H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6903 kcal/mol

Physical Properties
Molecular Weight: 342.415 g/mol	logS: -4.40975	SlogP: 2.66649	Reactive groups: 1

Topological Properties
Globularity: 0.0417877	Sterimol/B1: 3.04496	Sterimol/B2: 3.20588	Sterimol/B3: 3.59064
Sterimol/B4: 8.11878	Sterimol/L: 16.9538

Surface and Volume Properties
Accessible surface: 600.452	Positive charged surface: 402.553	Negative charged surface: 193.652	Volume: 338.75
Hydrophobic surface: 485.157	Hydrophilic surface: 115.295

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02824280
PUBCHEM-ZINC01846760