MMsINC Database Search


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MMsINC code: MMs01483874

Type: Neutral
Formula: C₁₈H₁₇NO₅

SMILES:

Oc1ccccc1C(OC(C(=O)Nc1ccc(cc1)C(=O)C)C)=O

InChI:

InChI=1/C18H17NO5/c1-11(20)13-7-9-14(10-8-13)19-17(22)12(2)24-18(23)15-5-3-4-6-16(15)21/h3-10,12,21H,1-2H3,(H,19,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.762 kcal/mol

Physical Properties
Molecular Weight: 327.336 g/mol	logS: -4.04057	SlogP: 2.7788	Reactive groups: 0

Topological Properties
Globularity: 0.0300481	Sterimol/B1: 2.2303	Sterimol/B2: 2.50972	Sterimol/B3: 4.39127
Sterimol/B4: 7.27331	Sterimol/L: 18.2111

Surface and Volume Properties
Accessible surface: 580.859	Positive charged surface: 331.53	Negative charged surface: 249.33	Volume: 306.25
Hydrophobic surface: 415.481	Hydrophilic surface: 165.378

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.