MMsINC Database Search


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

MMsINC code: MMs00209692

Type: Neutral
Formula: C₁₇H₁₉NO₇

SMILES:

O(CC)c1cc(ccc1O)C1N(CC(OC)=O)C(=O)C(=O)C1C(=O)C

InChI:

InChI=1/C17H19NO7/c1-4-25-12-7-10(5-6-11(12)20)15-14(9(2)19)16(22)17(23)18(15)8-13(21)24-3/h5-7,14-15,20H,4,8H2,1-3H3/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7551 kcal/mol

Physical Properties
Molecular Weight: 349.339 g/mol	logS: -2.42421	SlogP: 0.717	Reactive groups: 1

Topological Properties
Globularity: 0.336883	Sterimol/B1: 2.57076	Sterimol/B2: 4.84363	Sterimol/B3: 7.36857
Sterimol/B4: 7.53484	Sterimol/L: 13.9666

Surface and Volume Properties
Accessible surface: 598.765	Positive charged surface: 393.384	Negative charged surface: 205.381	Volume: 315.5
Hydrophobic surface: 382.277	Hydrophilic surface: 216.488

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs00209693
ASINEX-ZINC00891640