MMsINC Database Search


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MMsINC code: MMs00746518

Type: Neutral
Formula: C₁₉H₂₃NO₃

SMILES:

O(CCNC(=O)c1ccccc1O)c1cc(ccc1C(C)C)C

InChI:

InChI=1/C19H23NO3/c1-13(2)15-9-8-14(3)12-18(15)23-11-10-20-19(22)16-6-4-5-7-17(16)21/h4-9,12-13,21H,10-11H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6456 kcal/mol

Physical Properties
Molecular Weight: 313.397 g/mol	logS: -4.67861	SlogP: 3.63282	Reactive groups: 0

Topological Properties
Globularity: 0.123688	Sterimol/B1: 2.25303	Sterimol/B2: 3.14394	Sterimol/B3: 5.4215
Sterimol/B4: 7.79279	Sterimol/L: 16.0369

Surface and Volume Properties
Accessible surface: 600.802	Positive charged surface: 391.125	Negative charged surface: 209.678	Volume: 321.875
Hydrophobic surface: 485.068	Hydrophilic surface: 115.734

Pharmacophoric Properties
Hydrogen bond donors: 2	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.