MMsINC Database Search


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MMsINC code: MMs00504310

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

O1c2c(OCC1CC(=O)Nc1cc(OC)ccc1)cccc2

InChI:

InChI=1/C17H17NO4/c1-20-13-6-4-5-12(9-13)18-17(19)10-14-11-21-15-7-2-3-8-16(15)22-14/h2-9,14H,10-11H2,1H3,(H,18,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5361 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.56321	SlogP: 2.8638	Reactive groups: 0

Topological Properties
Globularity: 0.0172825	Sterimol/B1: 2.37557	Sterimol/B2: 3.36371	Sterimol/B3: 4.59922
Sterimol/B4: 4.96743	Sterimol/L: 18.323

Surface and Volume Properties
Accessible surface: 552.063	Positive charged surface: 376.202	Negative charged surface: 175.861	Volume: 281.125
Hydrophobic surface: 490.28	Hydrophilic surface: 61.783

Pharmacophoric Properties
Hydrogen bond donors: 1	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.