MMsINC Database Search


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

MMsINC code: MMs00417453

Type: Neutral
Formula: C₁₄H₁₇NO₅

SMILES:

o1c2cc(n(c2cc1)C(C(OCC)=O)C)C(OCC)=O

InChI:

InChI=1/C14H17NO5/c1-4-18-13(16)9(3)15-10-6-7-20-12(10)8-11(15)14(17)19-5-2/h6-9H,4-5H2,1-3H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0429 kcal/mol

Physical Properties
Molecular Weight: 279.292 g/mol	logS: -3.06069	SlogP: 2.6306	Reactive groups: 0

Topological Properties
Globularity: 0.155837	Sterimol/B1: 2.62391	Sterimol/B2: 3.58253	Sterimol/B3: 3.9231
Sterimol/B4: 8.71586	Sterimol/L: 12.2768

Surface and Volume Properties
Accessible surface: 516.857	Positive charged surface: 329.057	Negative charged surface: 187.799	Volume: 262.75
Hydrophobic surface: 379.203	Hydrophilic surface: 137.654

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

Ions/Tautomers related molecules: no related molecules available.