MMsINC Database Search


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MMsINC code: MMs01483925

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

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

InChI:

InChI=1/C17H17NO4/c1-11-7-9-13(10-8-11)18-16(20)12(2)22-17(21)14-5-3-4-6-15(14)19/h3-10,12,19H,1-2H3,(H,18,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0397 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -4.20222	SlogP: 2.88462	Reactive groups: 0

Topological Properties
Globularity: 0.0394185	Sterimol/B1: 2.78247	Sterimol/B2: 3.5911	Sterimol/B3: 3.71063
Sterimol/B4: 6.33455	Sterimol/L: 17.6459

Surface and Volume Properties
Accessible surface: 567.629	Positive charged surface: 334.351	Negative charged surface: 233.278	Volume: 286.625
Hydrophobic surface: 441.278	Hydrophilic surface: 126.351

Pharmacophoric Properties
Hydrogen bond donors: 2	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.