MMsINC Database Search


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MMsINC code: MMs01480995

Type: Neutral
Formula: C₁₇H₁₇NO₅

SMILES:

O(CC)c1ccccc1NC(=O)COC(=O)c1ccc(O)cc1

InChI:

InChI=1/C17H17NO5/c1-2-22-15-6-4-3-5-14(15)18-16(20)11-23-17(21)12-7-9-13(19)10-8-12/h3-10,19H,2,11H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5322 kcal/mol

Physical Properties
Molecular Weight: 315.325 g/mol	logS: -3.77868	SlogP: 2.5864	Reactive groups: 0

Topological Properties
Globularity: 0.0146265	Sterimol/B1: 1.969	Sterimol/B2: 2.30387	Sterimol/B3: 3.53336
Sterimol/B4: 8.31635	Sterimol/L: 18.3671

Surface and Volume Properties
Accessible surface: 591.752	Positive charged surface: 373.835	Negative charged surface: 217.917	Volume: 293.875
Hydrophobic surface: 432.312	Hydrophilic surface: 159.44

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

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Ions/Tautomers related molecules: no related molecules available.