MMsINC Database Search


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

MMsINC code: MMs03523990

Type: Ionized
Formula: C₂₂H₂₆NO₄+

SMILES:

O1c2c(ccc(OCC(O)C[NH2+]C(C)C)c2)C(=O)C=C1c1ccc(cc1)C

InChI:

InChI=1/C22H25NO4/c1-14(2)23-12-17(24)13-26-18-8-9-19-20(25)11-21(27-22(19)10-18)16-6-4-15(3)5-7-16/h4-11,14,17,23-24H,12-13H2,1-3H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0996 kcal/mol

Physical Properties
Molecular Weight: 368.453 g/mol	logS: -5.26722	SlogP: 2.32272	Reactive groups: 1

Topological Properties
Globularity: 0.0188716	Sterimol/B1: 2.15779	Sterimol/B2: 3.09813	Sterimol/B3: 3.5171
Sterimol/B4: 8.60479	Sterimol/L: 22.3756

Surface and Volume Properties
Accessible surface: 690.632	Positive charged surface: 458.434	Negative charged surface: 232.197	Volume: 373.5
Hydrophobic surface: 555.046	Hydrophilic surface: 135.586

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03523989
PUBCHEM-ZINC06071150