MMsINC Database Search


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MMsINC code: MMs02233686

Type: Neutral
Formula: C₁₆H₂₁NO₃

SMILES:

O(C)c1ccc(cc1)Cc1n(ccc1)COCCOC

InChI:

InChI=1/C16H21NO3/c1-18-10-11-20-13-17-9-3-4-15(17)12-14-5-7-16(19-2)8-6-14/h3-9H,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4409 kcal/mol

Physical Properties
Molecular Weight: 275.348 g/mol	logS: -1.71912	SlogP: 2.97437	Reactive groups: 0

Topological Properties
Globularity: 0.0645626	Sterimol/B1: 2.72867	Sterimol/B2: 3.95697	Sterimol/B3: 4.4297
Sterimol/B4: 5.70806	Sterimol/L: 17.4217

Surface and Volume Properties
Accessible surface: 565.872	Positive charged surface: 424.356	Negative charged surface: 141.516	Volume: 286.75
Hydrophobic surface: 516.244	Hydrophilic surface: 49.628

Pharmacophoric Properties
Hydrogen bond donors: 0	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.