MMsINC Database Search


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MMsINC code: MMs01571999

Type: Neutral
Formula: C₁₇H₁₇NO₅

SMILES:

O(C)c1cc(C(OCC(=O)Nc2ccccc2C)=O)c(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9587 kcal/mol

Physical Properties
Molecular Weight: 315.325 g/mol	logS: -3.61194	SlogP: 2.50472	Reactive groups: 0

Topological Properties
Globularity: 0.0158724	Sterimol/B1: 2.23648	Sterimol/B2: 3.45044	Sterimol/B3: 3.53482
Sterimol/B4: 6.82378	Sterimol/L: 16.8873

Surface and Volume Properties
Accessible surface: 577.474	Positive charged surface: 376.375	Negative charged surface: 201.099	Volume: 293.875
Hydrophobic surface: 455.901	Hydrophilic surface: 121.573

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.