MMsINC Database Search


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MMsINC code: MMs03039494

Type: Neutral
Formula: C₁₃H₁₉NO₅

SMILES:

O(C)c1c(OC)c(OC)ccc1C(N)C(OCC)=O

InChI:

InChI=1/C13H19NO5/c1-5-19-13(15)10(14)8-6-7-9(16-2)12(18-4)11(8)17-3/h6-7,10H,5,14H2,1-4H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.068 kcal/mol

Physical Properties
Molecular Weight: 269.297 g/mol	logS: -1.93632	SlogP: 1.3708	Reactive groups: 0

Topological Properties
Globularity: 0.253918	Sterimol/B1: 2.54371	Sterimol/B2: 4.02817	Sterimol/B3: 6.10206
Sterimol/B4: 6.64919	Sterimol/L: 13.6225

Surface and Volume Properties
Accessible surface: 506.123	Positive charged surface: 408.437	Negative charged surface: 97.6866	Volume: 259
Hydrophobic surface: 392.494	Hydrophilic surface: 113.629

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

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Ions/Tautomers related molecules: no related molecules available.