MMsINC Database Search


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MMsINC code: MMs01482970

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

Oc1cc(ccc1)C(OCC(=O)Nc1cc(C)c(cc1)C)=O

InChI:

InChI=1/C17H17NO4/c1-11-6-7-14(8-12(11)2)18-16(20)10-22-17(21)13-4-3-5-15(19)9-13/h3-9,19H,10H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9527 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -4.34893	SlogP: 2.80454	Reactive groups: 0

Topological Properties
Globularity: 0.0162023	Sterimol/B1: 2.79071	Sterimol/B2: 2.81813	Sterimol/B3: 3.17266
Sterimol/B4: 5.60532	Sterimol/L: 18.3585

Surface and Volume Properties
Accessible surface: 571.263	Positive charged surface: 339.923	Negative charged surface: 231.339	Volume: 286.625
Hydrophobic surface: 433.086	Hydrophilic surface: 138.177

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.