MMsINC Database Search


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

MMsINC code: MMs02880666

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

OC(=O)CCCC(=O)NC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H19NO3/c20-16(12-7-13-17(21)22)19-18(14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,18H,7,12-13H2,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3122 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -3.26036	SlogP: 3.2426	Reactive groups: 0

Topological Properties
Globularity: 0.11522	Sterimol/B1: 2.48639	Sterimol/B2: 3.45844	Sterimol/B3: 4.41066
Sterimol/B4: 8.74157	Sterimol/L: 16.2292

Surface and Volume Properties
Accessible surface: 573.617	Positive charged surface: 335.172	Negative charged surface: 238.445	Volume: 297.875
Hydrophobic surface: 441.171	Hydrophilic surface: 132.446

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02880667
PUBCHEM-ZINC02172460