MMsINC Database Search


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MMsINC code: MMs00085381

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

O1c2cc(ccc2OC1)C(=O)N1CC(CCC1)c1ccccc1

InChI:

InChI=1/C19H19NO3/c21-19(15-8-9-17-18(11-15)23-13-22-17)20-10-4-7-16(12-20)14-5-2-1-3-6-14/h1-3,5-6,8-9,11,16H,4,7,10,12-13H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4246 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -3.63643	SlogP: 3.4351	Reactive groups: 0

Topological Properties
Globularity: 0.0618382	Sterimol/B1: 2.56618	Sterimol/B2: 3.53466	Sterimol/B3: 4.38824
Sterimol/B4: 4.44127	Sterimol/L: 17.5002

Surface and Volume Properties
Accessible surface: 549.774	Positive charged surface: 359.501	Negative charged surface: 190.273	Volume: 299.375
Hydrophobic surface: 461.526	Hydrophilic surface: 88.248

Pharmacophoric Properties
Hydrogen bond donors: 0	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.