MMsINC Database Search


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

MMsINC code: MMs00085312

Type: Neutral
Formula: C₁₈H₂₁NO₃

SMILES:

O(CC)c1ccc(-n2c(C)c(C(=O)C)c(C(=O)C)c2C)cc1

InChI:

InChI=1/C18H21NO3/c1-6-22-16-9-7-15(8-10-16)19-11(2)17(13(4)20)18(12(19)3)14(5)21/h7-10H,6H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1286 kcal/mol

Physical Properties
Molecular Weight: 299.37 g/mol	logS: -3.17488	SlogP: 3.89804	Reactive groups: 0

Topological Properties
Globularity: 0.0603606	Sterimol/B1: 3.42091	Sterimol/B2: 3.50643	Sterimol/B3: 4.69136
Sterimol/B4: 5.04792	Sterimol/L: 16.222

Surface and Volume Properties
Accessible surface: 572.564	Positive charged surface: 349.308	Negative charged surface: 223.256	Volume: 306.875
Hydrophobic surface: 473.866	Hydrophilic surface: 98.698

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.