MMsINC Database Search


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

MMsINC code: MMs02667661

Type: Neutral
Formula: C₁₇H₁₉NO₅

SMILES:

O1CCCC1CN1C(C(C(=O)C)=C(O)C1=O)c1ccc(O)cc1

InChI:

InChI=1/C17H19NO5/c1-10(19)14-15(11-4-6-12(20)7-5-11)18(17(22)16(14)21)9-13-3-2-8-23-13/h4-7,13,15,20-21H,2-3,8-9H2,1H3/t13-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7952 kcal/mol

Physical Properties
Molecular Weight: 317.341 g/mol	logS: -2.43513	SlogP: 1.9511	Reactive groups: 1

Topological Properties
Globularity: 0.19301	Sterimol/B1: 2.97252	Sterimol/B2: 4.75859	Sterimol/B3: 4.97901
Sterimol/B4: 6.41625	Sterimol/L: 12.8881

Surface and Volume Properties
Accessible surface: 504.206	Positive charged surface: 343.466	Negative charged surface: 160.74	Volume: 292.625
Hydrophobic surface: 344.366	Hydrophilic surface: 159.84

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02667664
PUBCHEM-ZINC00381177