MMsINC Database Search


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MMsINC code: MMs03039799

Type: Neutral
Formula: C₁₉H₂₃NO₃

SMILES:

O(CC)c1ccc2c(cccc2)c1C(N)(C(OCC)=O)C1CC1

InChI:

InChI=1/C19H23NO3/c1-3-22-16-12-9-13-7-5-6-8-15(13)17(16)19(20,14-10-11-14)18(21)23-4-2/h5-9,12,14H,3-4,10-11,20H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.411 kcal/mol

Physical Properties
Molecular Weight: 313.397 g/mol	logS: -4.66936	SlogP: 3.6771	Reactive groups: 0

Topological Properties
Globularity: 0.0812056	Sterimol/B1: 3.03325	Sterimol/B2: 3.76559	Sterimol/B3: 3.938
Sterimol/B4: 8.31531	Sterimol/L: 14.43

Surface and Volume Properties
Accessible surface: 544.372	Positive charged surface: 349.286	Negative charged surface: 186.606	Volume: 316.75
Hydrophobic surface: 417.241	Hydrophilic surface: 127.131

Pharmacophoric Properties
Hydrogen bond donors: 1	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.