MMsINC Database Search


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MMsINC code: MMs00345610

Type: Neutral
Formula: C₁₇H₁₇NO₅

SMILES:

o1cccc1C(=O)NCC(OC(C(=O)c1ccccc1)CC)=O

InChI:

InChI=1/C17H17NO5/c1-2-13(16(20)12-7-4-3-5-8-12)23-15(19)11-18-17(21)14-9-6-10-22-14/h3-10,13H,2,11H2,1H3,(H,18,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5982 kcal/mol

Physical Properties
Molecular Weight: 315.325 g/mol	logS: -4.31898	SlogP: 2.2141	Reactive groups: 1

Topological Properties
Globularity: 0.0635506	Sterimol/B1: 2.40693	Sterimol/B2: 2.46997	Sterimol/B3: 5.43246
Sterimol/B4: 5.58255	Sterimol/L: 18.9169

Surface and Volume Properties
Accessible surface: 575.792	Positive charged surface: 317.309	Negative charged surface: 258.484	Volume: 296.875
Hydrophobic surface: 435.365	Hydrophilic surface: 140.427

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.