MMsINC Database Search


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MMsINC code: MMs03283679

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

O1C2C(OC1c1cccnc1)c1c(cc(OC)cc1)CC2

InChI:

InChI=1/C17H17NO3/c1-19-13-5-6-14-11(9-13)4-7-15-16(14)21-17(20-15)12-3-2-8-18-10-12/h2-3,5-6,8-10,15-17H,4,7H2,1H3/t15-,16+,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1396 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -2.61907	SlogP: 3.38267	Reactive groups: 0

Topological Properties
Globularity: 0.056602	Sterimol/B1: 2.39742	Sterimol/B2: 3.16688	Sterimol/B3: 3.26755
Sterimol/B4: 6.93677	Sterimol/L: 16.4176

Surface and Volume Properties
Accessible surface: 512.742	Positive charged surface: 377.988	Negative charged surface: 134.755	Volume: 272.5
Hydrophobic surface: 470.221	Hydrophilic surface: 42.521

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.