MMsINC Database Search


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

MMsINC code: MMs02114327

Type: Neutral
Formula: C₁₆H₁₅NO₅

SMILES:

O(C(=O)c1n(cc(c1)C(=O)c1ccccc1C(O)=O)C)CC

InChI:

InChI=1/C16H15NO5/c1-3-22-16(21)13-8-10(9-17(13)2)14(18)11-6-4-5-7-12(11)15(19)20/h4-9H,3H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.004 kcal/mol

Physical Properties
Molecular Weight: 301.298 g/mol	logS: -2.62618	SlogP: 2.4902	Reactive groups: 0

Topological Properties
Globularity: 0.122399	Sterimol/B1: 2.72478	Sterimol/B2: 4.08765	Sterimol/B3: 5.25296
Sterimol/B4: 5.90238	Sterimol/L: 15.3027

Surface and Volume Properties
Accessible surface: 535.933	Positive charged surface: 333.343	Negative charged surface: 202.59	Volume: 278.875
Hydrophobic surface: 347.422	Hydrophilic surface: 188.511

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs02114328
KEYORGANICS-ZINC03884419