MMsINC Database Search


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MMsINC code: MMs02266008

Type: Tautomer
Formula: C₁₃H₁₇NO₄

SMILES:

O(C)c1cc(ccc1OC)CNC(=O)CC(=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/h4-5,7H,6,8H2,1-3H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8394 kcal/mol

Physical Properties
Molecular Weight: 251.282 g/mol	logS: -1.8524	SlogP: 1.5655	Reactive groups: 1

Topological Properties
Globularity: 0.0641993	Sterimol/B1: 2.21863	Sterimol/B2: 3.70553	Sterimol/B3: 4.50181
Sterimol/B4: 5.79239	Sterimol/L: 16.5608

Surface and Volume Properties
Accessible surface: 508.893	Positive charged surface: 381.233	Negative charged surface: 127.66	Volume: 245.25
Hydrophobic surface: 406.734	Hydrophilic surface: 102.159

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Parent related molecule:

MMs02266006
NCID-ZINC01616552