MMsINC Database Search


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

MMsINC code: MMs00696691

Type: Neutral
Formula: C₁₈H₂₁NO₃

SMILES:

O(CCCC)c1ccccc1NC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C18H21NO3/c1-3-4-13-22-17-8-6-5-7-16(17)19-18(20)14-9-11-15(21-2)12-10-14/h5-12H,3-4,13H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0332 kcal/mol

Physical Properties
Molecular Weight: 299.37 g/mol	logS: -4.49983	SlogP: 4.1264	Reactive groups: 0

Topological Properties
Globularity: 0.0226	Sterimol/B1: 1.969	Sterimol/B2: 2.57098	Sterimol/B3: 3.19018
Sterimol/B4: 10.6714	Sterimol/L: 15.9039

Surface and Volume Properties
Accessible surface: 589.241	Positive charged surface: 400.101	Negative charged surface: 189.14	Volume: 304.625
Hydrophobic surface: 521.128	Hydrophilic surface: 68.113

Pharmacophoric Properties
Hydrogen bond donors: 1	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.