MMsINC Database Search


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MMsINC code: MMs00460008

Type: Neutral
Formula: C₁₉H₂₅NO₃

SMILES:

O1CC2(COC(=O)C)C(C(C1c1cccnc1)C(=CC2C)C)C

InChI:

InChI=1/C19H25NO3/c1-12-8-13(2)19(10-22-15(4)21)11-23-18(17(12)14(19)3)16-6-5-7-20-9-16/h5-9,13-14,17-18H,10-11H2,1-4H3/t13-,14+,17+,18+,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.805 kcal/mol

Physical Properties
Molecular Weight: 315.413 g/mol	logS: -2.61387	SlogP: 3.6462	Reactive groups: 0

Topological Properties
Globularity: 0.143602	Sterimol/B1: 2.4357	Sterimol/B2: 3.60796	Sterimol/B3: 3.94322
Sterimol/B4: 7.01039	Sterimol/L: 16.1489

Surface and Volume Properties
Accessible surface: 532.283	Positive charged surface: 373.311	Negative charged surface: 158.972	Volume: 313.5
Hydrophobic surface: 426.139	Hydrophilic surface: 106.144

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.