MMsINC Database Search


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MMsINC code: MMs01483469

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

Oc1cc(ccc1)C(OCC(=O)N(CC)c1ccccc1)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2868 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.62231	SlogP: 2.6021	Reactive groups: 0

Topological Properties
Globularity: 0.0464593	Sterimol/B1: 2.56064	Sterimol/B2: 2.57417	Sterimol/B3: 4.63092
Sterimol/B4: 7.28619	Sterimol/L: 17.1518

Surface and Volume Properties
Accessible surface: 560.323	Positive charged surface: 326.423	Negative charged surface: 233.899	Volume: 289.25
Hydrophobic surface: 420.124	Hydrophilic surface: 140.199

Pharmacophoric Properties
Hydrogen bond donors: 1	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.