MMsINC Database Search


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MMsINC code: MMs01765413

Type: Neutral
Formula: C₁₇H₁₉NO₃

SMILES:

Oc1nc2c(cc1COC(=O)C1CCCCC1)cccc2

InChI:

InChI=1/C17H19NO3/c19-16-14(10-13-8-4-5-9-15(13)18-16)11-21-17(20)12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7,11H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3181 kcal/mol

Physical Properties
Molecular Weight: 285.343 g/mol	logS: -4.15898	SlogP: 3.8303	Reactive groups: 0

Topological Properties
Globularity: 0.0286603	Sterimol/B1: 2.53953	Sterimol/B2: 2.81135	Sterimol/B3: 3.43157
Sterimol/B4: 7.69909	Sterimol/L: 16.1732

Surface and Volume Properties
Accessible surface: 537.57	Positive charged surface: 346.564	Negative charged surface: 185.471	Volume: 279.375
Hydrophobic surface: 426.288	Hydrophilic surface: 111.282

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.