MMsINC Database Search


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

MMsINC code: MMs02611094

Type: Neutral
Formula: C₁₃H₂₁NO₅

SMILES:

O(C(=O)C(NC(=O)CC1(CCCC1)CC(O)=O)C)C

InChI:

InChI=1/C13H21NO5/c1-9(12(18)19-2)14-10(15)7-13(8-11(16)17)5-3-4-6-13/h9H,3-8H2,1-2H3,(H,14,15)(H,16,17)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9999 kcal/mol

Physical Properties
Molecular Weight: 271.313 g/mol	logS: -2.41878	SlogP: 1.0893	Reactive groups: 0

Topological Properties
Globularity: 0.0918475	Sterimol/B1: 2.64107	Sterimol/B2: 2.72098	Sterimol/B3: 3.97672
Sterimol/B4: 7.7122	Sterimol/L: 14.9619

Surface and Volume Properties
Accessible surface: 508.36	Positive charged surface: 375.962	Negative charged surface: 132.398	Volume: 258.75
Hydrophobic surface: 346.267	Hydrophilic surface: 162.093

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02611095
PEAKDALE-ZINC01498882