MMsINC Database Search


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MMsINC code: MMs01430005

Type: Neutral
Formula: C₁₇H₁₇NO₅

SMILES:

Oc1cc(O)ccc1C(OCC(=O)Nc1ccc(cc1)CC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8479 kcal/mol

Physical Properties
Molecular Weight: 315.325 g/mol	logS: -4.02828	SlogP: 2.45567	Reactive groups: 0

Topological Properties
Globularity: 0.0183845	Sterimol/B1: 2.39174	Sterimol/B2: 3.71308	Sterimol/B3: 3.81858
Sterimol/B4: 4.88159	Sterimol/L: 19.2061

Surface and Volume Properties
Accessible surface: 582.476	Positive charged surface: 366.38	Negative charged surface: 216.096	Volume: 292.5
Hydrophobic surface: 386.002	Hydrophilic surface: 196.474

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.