MMsINC Database Search


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

MMsINC code: MMs03163211

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

OC1(CCCCC1)C#Cc1ccc(cc1)C(=O)NC(C(O)=O)C

InChI:

InChI=1/C18H21NO4/c1-13(17(21)22)19-16(20)15-7-5-14(6-8-15)9-12-18(23)10-3-2-4-11-18/h5-8,13,23H,2-4,10-11H2,1H3,(H,19,20)(H,21,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.151 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -4.02446	SlogP: 1.93621	Reactive groups: 0

Topological Properties
Globularity: 0.045962	Sterimol/B1: 2.94301	Sterimol/B2: 3.7363	Sterimol/B3: 4.80109
Sterimol/B4: 4.84968	Sterimol/L: 17.3412

Surface and Volume Properties
Accessible surface: 595.173	Positive charged surface: 374.4	Negative charged surface: 220.772	Volume: 309.375
Hydrophobic surface: 400.915	Hydrophilic surface: 194.258

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs03163212
PUBCHEM-ZINC04723487