MMsINC Database Search


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MMsINC code: MMs01531912

Type: Neutral
Formula: C₁₆H₂₁NO₃

SMILES:

O=C1CC(Cc2nc(C)c(C(OCC)=O)c(c12)C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.642 kcal/mol

Physical Properties
Molecular Weight: 275.348 g/mol	logS: -3.37882	SlogP: 3.03021	Reactive groups: 0

Topological Properties
Globularity: 0.0743996	Sterimol/B1: 2.25406	Sterimol/B2: 3.99473	Sterimol/B3: 4.72078
Sterimol/B4: 5.54467	Sterimol/L: 15.6756

Surface and Volume Properties
Accessible surface: 515.919	Positive charged surface: 346.984	Negative charged surface: 168.935	Volume: 275.125
Hydrophobic surface: 395.614	Hydrophilic surface: 120.305

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.