MMsINC Database Search


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MMsINC code: MMs01429951

Type: Neutral
Formula: C₁₇H₁₇NO₅

SMILES:

Oc1cc(O)ccc1C(OCC(=O)Nc1cc(cc(c1)C)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3952 kcal/mol

Physical Properties
Molecular Weight: 315.325 g/mol	logS: -3.98698	SlogP: 2.51014	Reactive groups: 0

Topological Properties
Globularity: 0.0259825	Sterimol/B1: 2.19289	Sterimol/B2: 2.91327	Sterimol/B3: 4.13615
Sterimol/B4: 6.15045	Sterimol/L: 17.993

Surface and Volume Properties
Accessible surface: 583.099	Positive charged surface: 365.616	Negative charged surface: 217.483	Volume: 294
Hydrophobic surface: 410.707	Hydrophilic surface: 172.392

Pharmacophoric Properties
Hydrogen bond donors: 3	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.