MMsINC Database Search


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MMsINC code: MMs00012244

Type: Neutral
Formula: C₁₆H₂₁NO₃

SMILES:

O(c1cc(ccc1OC)C1CC(=O)NC1)C1CCCC1

InChI:

InChI=1/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1753 kcal/mol

Physical Properties
Molecular Weight: 275.348 g/mol	logS: -2.55448	SlogP: 2.6201	Reactive groups: 0

Topological Properties
Globularity: 0.0937847	Sterimol/B1: 2.30837	Sterimol/B2: 3.16164	Sterimol/B3: 3.82291
Sterimol/B4: 9.10231	Sterimol/L: 14.3028

Surface and Volume Properties
Accessible surface: 535.013	Positive charged surface: 405.716	Negative charged surface: 129.297	Volume: 274.5
Hydrophobic surface: 437.16	Hydrophilic surface: 97.853

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.