MMsINC Database Search


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MMsINC code: MMs02701786

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

O(CCn1c2c(cccc2)c(C=O)c1C)c1ccc(OC)cc1

InChI:

InChI=1/C19H19NO3/c1-14-18(13-21)17-5-3-4-6-19(17)20(14)11-12-23-16-9-7-15(22-2)8-10-16/h3-10,13H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8726 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -3.78339	SlogP: 4.11622	Reactive groups: 1

Topological Properties
Globularity: 0.124712	Sterimol/B1: 2.15935	Sterimol/B2: 3.96425	Sterimol/B3: 4.46549
Sterimol/B4: 8.38848	Sterimol/L: 16.1993

Surface and Volume Properties
Accessible surface: 573.573	Positive charged surface: 357.986	Negative charged surface: 209.772	Volume: 309.375
Hydrophobic surface: 495.983	Hydrophilic surface: 77.59

Pharmacophoric Properties
Hydrogen bond donors: 0	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.