MMsINC Database Search


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

MMsINC code: MMs02552940

Type: Ionized
Formula: C₁₅H₂₀NO₅-

SMILES:

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

InChI:

InChI=1/C15H21NO5/c1-9-5-7-10(8-6-9)12(17)11(13(18)19)16-14(20)21-15(2,3)4/h5-8,11-12,17H,1-4H3,(H,16,20)(H,18,19)/p-1/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.312 kcal/mol

Physical Properties
Molecular Weight: 294.327 g/mol	logS: -3.11713	SlogP: 0.76712	Reactive groups: 0

Topological Properties
Globularity: 0.0598632	Sterimol/B1: 2.83822	Sterimol/B2: 3.85748	Sterimol/B3: 3.97704
Sterimol/B4: 6.45756	Sterimol/L: 16.6283

Surface and Volume Properties
Accessible surface: 544.255	Positive charged surface: 321.289	Negative charged surface: 222.966	Volume: 281.625
Hydrophobic surface: 360.696	Hydrophilic surface: 183.559

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

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:

MMs02552939
OAKWOOD-ZINC04299306