MMsINC Database Search


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

MMsINC code: MMs02575417

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O(C(C(=O)Nc1ccc(cc1)C)C)C(=O)CCc1ccccc1

InChI:

InChI=1/C19H21NO3/c1-14-8-11-17(12-9-14)20-19(22)15(2)23-18(21)13-10-16-6-4-3-5-7-16/h3-9,11-12,15H,10,13H2,1-2H3,(H,20,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8476 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -4.50756	SlogP: 3.49799	Reactive groups: 1

Topological Properties
Globularity: 0.0226693	Sterimol/B1: 2.66422	Sterimol/B2: 2.8874	Sterimol/B3: 3.66582
Sterimol/B4: 6.85977	Sterimol/L: 19.8947

Surface and Volume Properties
Accessible surface: 619.67	Positive charged surface: 369.202	Negative charged surface: 250.469	Volume: 315.25
Hydrophobic surface: 528.115	Hydrophilic surface: 91.555

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.