MMsINC Database Search


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

MMsINC code: MMs03068122

Type: Ionized
Formula: C₂₂H₂₄NO₃-

SMILES:

O(CC)c1ccc(cc1)-c1[nH]c2c(cc(cc2)CCCC)c1CC(=O)[O-]

InChI:

InChI=1/C22H25NO3/c1-3-5-6-15-7-12-20-18(13-15)19(14-21(24)25)22(23-20)16-8-10-17(11-9-16)26-4-2/h7-13,23H,3-6,14H2,1-2H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0129 kcal/mol

Physical Properties
Molecular Weight: 350.438 g/mol	logS: -6.75845	SlogP: 3.86854	Reactive groups: 0

Topological Properties
Globularity: 0.0380765	Sterimol/B1: 2.65329	Sterimol/B2: 4.3295	Sterimol/B3: 4.46662
Sterimol/B4: 5.86029	Sterimol/L: 21.5045

Surface and Volume Properties
Accessible surface: 666.189	Positive charged surface: 423.522	Negative charged surface: 237.804	Volume: 357.5
Hydrophobic surface: 518.142	Hydrophilic surface: 148.047

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

MMs03068121
PUBCHEM-ZINC03745973