MMsINC Database Search


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

MMsINC code: MMs00060676

Type: Neutral
Formula: C₁₈H₂₃NO₃

SMILES:

O1C2(CCCCC2)C(CC1=O)C(=O)NCCc1ccccc1

InChI:

InChI=1/C18H23NO3/c20-16-13-15(18(22-16)10-5-2-6-11-18)17(21)19-12-9-14-7-3-1-4-8-14/h1,3-4,7-8,15H,2,5-6,9-13H2,(H,19,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7654 kcal/mol

Physical Properties
Molecular Weight: 301.386 g/mol	logS: -3.25903	SlogP: 2.61127	Reactive groups: 0

Topological Properties
Globularity: 0.0634077	Sterimol/B1: 2.7357	Sterimol/B2: 3.89909	Sterimol/B3: 4.15541
Sterimol/B4: 5.48764	Sterimol/L: 15.897

Surface and Volume Properties
Accessible surface: 556.288	Positive charged surface: 361.404	Negative charged surface: 194.884	Volume: 299.25
Hydrophobic surface: 466.303	Hydrophilic surface: 89.985

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.