MMsINC Database Search


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MMsINC code: MMs01628899

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O1c2c(OCC1CNC(=O)c1cc(ccc1C)C)cccc2

InChI:

InChI=1/C18H19NO3/c1-12-7-8-13(2)15(9-12)18(20)19-10-14-11-21-16-5-3-4-6-17(16)22-14/h3-9,14H,10-11H2,1-2H3,(H,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.772 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -4.52279	SlogP: 2.87324	Reactive groups: 0

Topological Properties
Globularity: 0.0312768	Sterimol/B1: 2.10605	Sterimol/B2: 2.56227	Sterimol/B3: 3.6972
Sterimol/B4: 7.876	Sterimol/L: 16.177

Surface and Volume Properties
Accessible surface: 564.768	Positive charged surface: 360.331	Negative charged surface: 204.437	Volume: 295
Hydrophobic surface: 521.393	Hydrophilic surface: 43.375

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.