MMsINC Database Search


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

MMsINC code: MMs01287196

Type: Neutral
Formula: C₁₈H₂₁NO₃

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)NCCCc1ccccc1

InChI:

InChI=1/C18H21NO3/c1-21-16-11-15(12-17(13-16)22-2)18(20)19-10-6-9-14-7-4-3-5-8-14/h3-5,7-8,11-13H,6,9-10H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.08 kcal/mol

Physical Properties
Molecular Weight: 299.37 g/mol	logS: -3.66291	SlogP: 3.06637	Reactive groups: 0

Topological Properties
Globularity: 0.0316576	Sterimol/B1: 3.61631	Sterimol/B2: 3.61897	Sterimol/B3: 3.65404
Sterimol/B4: 6.60803	Sterimol/L: 18.7976

Surface and Volume Properties
Accessible surface: 596.077	Positive charged surface: 410.789	Negative charged surface: 185.288	Volume: 305.375
Hydrophobic surface: 532.125	Hydrophilic surface: 63.952

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.