MMsINC Database Search


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MMsINC code: MMs00521681

Type: Neutral
Formula: C₁₆H₂₃NO₃

SMILES:

O1C(CCc2ccccc2)(C)C(O)(N(CCC)C1=O)C

InChI:

InChI=1/C16H23NO3/c1-4-12-17-14(18)20-15(2,16(17,3)19)11-10-13-8-6-5-7-9-13/h5-9,19H,4,10-12H2,1-3H3/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1616 kcal/mol

Physical Properties
Molecular Weight: 277.364 g/mol	logS: -2.95074	SlogP: 2.94857	Reactive groups: 0

Topological Properties
Globularity: 0.0895414	Sterimol/B1: 3.49403	Sterimol/B2: 3.57579	Sterimol/B3: 4.50946
Sterimol/B4: 4.97347	Sterimol/L: 16.6411

Surface and Volume Properties
Accessible surface: 529.195	Positive charged surface: 327.086	Negative charged surface: 202.109	Volume: 284.25
Hydrophobic surface: 400.274	Hydrophilic surface: 128.921

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.