MMsINC Database Search


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MMsINC code: MMs00494841

Type: Neutral
Formula: C₁₆H₂₁NO₃

SMILES:

Oc1cc2c(n(CC(C)C)c(C)c2C(OCC)=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7938 kcal/mol

Physical Properties
Molecular Weight: 275.348 g/mol	logS: -2.95992	SlogP: 3.75442	Reactive groups: 0

Topological Properties
Globularity: 0.120354	Sterimol/B1: 2.55706	Sterimol/B2: 3.18108	Sterimol/B3: 5.08131
Sterimol/B4: 8.05391	Sterimol/L: 14.2165

Surface and Volume Properties
Accessible surface: 531.94	Positive charged surface: 343.167	Negative charged surface: 183.554	Volume: 280.875
Hydrophobic surface: 384.718	Hydrophilic surface: 147.222

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.