MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00120850

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O1c2cc(ccc2OC1)C(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C18H19NO3/c1-13(7-8-14-5-3-2-4-6-14)19-18(20)15-9-10-16-17(11-15)22-12-21-16/h2-6,9-11,13H,7-8,12H2,1H3,(H,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7673 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -3.84446	SlogP: 3.16637	Reactive groups: 0

Topological Properties
Globularity: 0.0575276	Sterimol/B1: 2.14835	Sterimol/B2: 2.51319	Sterimol/B3: 4.29549
Sterimol/B4: 7.95254	Sterimol/L: 17.5965

Surface and Volume Properties
Accessible surface: 562.056	Positive charged surface: 347.133	Negative charged surface: 214.923	Volume: 295.375
Hydrophobic surface: 455.11	Hydrophilic surface: 106.946

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.