MMsINC Database Search


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

MMsINC code: MMs00559114

Type: Ionized
Formula: C₂₁H₂₄NO₄-

SMILES:

O(C)c1ccc(cc1)C(NC(=O)c1ccc(cc1)C(C)(C)C)CC(=O)[O-]

InChI:

InChI=1/C21H25NO4/c1-21(2,3)16-9-5-15(6-10-16)20(25)22-18(13-19(23)24)14-7-11-17(26-4)12-8-14/h5-12,18H,13H2,1-4H3,(H,22,25)(H,23,24)/p-1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0198 kcal/mol

Physical Properties
Molecular Weight: 354.426 g/mol	logS: -5.50708	SlogP: 2.6993	Reactive groups: 0

Topological Properties
Globularity: 0.0854103	Sterimol/B1: 3.46427	Sterimol/B2: 3.93588	Sterimol/B3: 4.0519
Sterimol/B4: 9.12542	Sterimol/L: 17.0645

Surface and Volume Properties
Accessible surface: 635.256	Positive charged surface: 406.6	Negative charged surface: 228.656	Volume: 355.875
Hydrophobic surface: 472.412	Hydrophilic surface: 162.844

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

MMs00559113
CHEMBLOCK-ZINC04580591