MMsINC Database Search


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MMsINC code: MMs01482622

Type: Neutral
Formula: C₁₇H₁₇NO₅

SMILES:

O(C)c1ccccc1NC(=O)C(OC(=O)c1ccccc1O)C

InChI:

InChI=1/C17H17NO5/c1-11(23-17(21)12-7-3-5-9-14(12)19)16(20)18-13-8-4-6-10-15(13)22-2/h3-11,19H,1-2H3,(H,18,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.877 kcal/mol

Physical Properties
Molecular Weight: 315.325 g/mol	logS: -3.77868	SlogP: 2.5848	Reactive groups: 0

Topological Properties
Globularity: 0.0609673	Sterimol/B1: 2.13727	Sterimol/B2: 3.32083	Sterimol/B3: 5.83664
Sterimol/B4: 6.33999	Sterimol/L: 16.5859

Surface and Volume Properties
Accessible surface: 582.158	Positive charged surface: 370.596	Negative charged surface: 211.562	Volume: 295.375
Hydrophobic surface: 452.359	Hydrophilic surface: 129.799

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.