MMsINC Database Search


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MMsINC code: MMs02266006

Type: Neutral
Formula: C₁₃H₁₇NO₄

SMILES:

O(C)c1cc(ccc1OC)CNC(=O)\C=C(/O)\C

InChI:

InChI=1/C13H17NO4/c1-9(15)6-13(16)14-8-10-4-5-11(17-2)12(7-10)18-3/h4-7,15H,8H2,1-3H3,(H,14,16)/b9-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4249 kcal/mol

Physical Properties
Molecular Weight: 251.282 g/mol	logS: -1.81903	SlogP: 2.0482	Reactive groups: 0

Topological Properties
Globularity: 0.0784664	Sterimol/B1: 2.42753	Sterimol/B2: 3.53536	Sterimol/B3: 4.93174
Sterimol/B4: 5.92563	Sterimol/L: 15.9566

Surface and Volume Properties
Accessible surface: 505.824	Positive charged surface: 363.417	Negative charged surface: 142.407	Volume: 244.875
Hydrophobic surface: 404.488	Hydrophilic surface: 101.336

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

MMs02266008 NCID-ZINC01616552	MMs02266009 NCID-ZINC01616552	MMs02266007 NCID-ZINC01616552
MMs02266010 NCID-ZINC01616552