MMsINC Database Search


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

MMsINC code: MMs02893336

Type: Ionized
Formula: C₁₅H₂₀NO₅-

SMILES:

O(C(C)(C)C)C(=O)NC(Cc1ccccc1)C(O)C(=O)[O-]

InChI:

InChI=1/C15H21NO5/c1-15(2,3)21-14(20)16-11(12(17)13(18)19)9-10-7-5-4-6-8-10/h4-8,11-12,17H,9H2,1-3H3,(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)=38.105 kcal/mol

Physical Properties
Molecular Weight: 294.327 g/mol	logS: -2.70468	SlogP: 0.23317	Reactive groups: 0

Topological Properties
Globularity: 0.178932	Sterimol/B1: 3.45695	Sterimol/B2: 4.0292	Sterimol/B3: 5.59178
Sterimol/B4: 5.76945	Sterimol/L: 13.3059

Surface and Volume Properties
Accessible surface: 515.999	Positive charged surface: 319.052	Negative charged surface: 196.947	Volume: 284.5
Hydrophobic surface: 332.469	Hydrophilic surface: 183.53

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:

MMs02893335
PUBCHEM-ZINC02522596