MMsINC Database Search


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MMsINC code: MMs02679943

Type: Neutral
Formula: C₁₆H₂₁NO₃

SMILES:

O1c2cc(ccc2OC1)CCNC(=O)C1CCCCC1

InChI:

InChI=1/C16H21NO3/c18-16(13-4-2-1-3-5-13)17-9-8-12-6-7-14-15(10-12)20-11-19-14/h6-7,10,13H,1-5,8-9,11H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8577 kcal/mol

Physical Properties
Molecular Weight: 275.348 g/mol	logS: -3.4021	SlogP: 2.65427	Reactive groups: 0

Topological Properties
Globularity: 0.0406468	Sterimol/B1: 2.29738	Sterimol/B2: 2.65415	Sterimol/B3: 3.88434
Sterimol/B4: 5.25485	Sterimol/L: 17.924

Surface and Volume Properties
Accessible surface: 534.536	Positive charged surface: 391.602	Negative charged surface: 142.934	Volume: 273.125
Hydrophobic surface: 440.085	Hydrophilic surface: 94.451

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.