MMsINC Database Search


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MMsINC code: MMs00073217

Type: Neutral
Formula: C₁₉H₂₇NO₃

SMILES:

O1CCC(CC1(C)C)(CC(=O)N1CCOCC1)c1ccccc1

InChI:

InChI=1/C19H27NO3/c1-18(2)15-19(8-11-23-18,16-6-4-3-5-7-16)14-17(21)20-9-12-22-13-10-20/h3-7H,8-15H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.882 kcal/mol

Physical Properties
Molecular Weight: 317.429 g/mol	logS: -2.75845	SlogP: 2.7623	Reactive groups: 0

Topological Properties
Globularity: 0.325352	Sterimol/B1: 3.0667	Sterimol/B2: 3.89676	Sterimol/B3: 4.24473
Sterimol/B4: 9.31056	Sterimol/L: 11.5472

Surface and Volume Properties
Accessible surface: 537	Positive charged surface: 407.268	Negative charged surface: 129.732	Volume: 317.625
Hydrophobic surface: 480.459	Hydrophilic surface: 56.541

Pharmacophoric Properties
Hydrogen bond donors: 0	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.