MMsINC Database Search


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

MMsINC code: MMs00964535

Type: Neutral
Formula: C₂₁H₂₅NO₃

SMILES:

O=C1CC(Cc2[nH]c(C(OCCCCC)=O)c(c12)C)c1ccccc1

InChI:

InChI=1/C21H25NO3/c1-3-4-8-11-25-21(24)20-14(2)19-17(22-20)12-16(13-18(19)23)15-9-6-5-7-10-15/h5-7,9-10,16,22H,3-4,8,11-13H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7282 kcal/mol

Physical Properties
Molecular Weight: 339.435 g/mol	logS: -4.31019	SlogP: 4.58279	Reactive groups: 0

Topological Properties
Globularity: 0.0293923	Sterimol/B1: 3.05021	Sterimol/B2: 3.71263	Sterimol/B3: 3.76266
Sterimol/B4: 7.43235	Sterimol/L: 20.2613

Surface and Volume Properties
Accessible surface: 645.543	Positive charged surface: 433.682	Negative charged surface: 211.861	Volume: 344.875
Hydrophobic surface: 521.972	Hydrophilic surface: 123.571

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.