MMsINC Database Search


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

MMsINC code: MMs01765442

Type: Neutral
Formula: C₁₈H₂₁NO₃

SMILES:

Oc1nc2c(cc1COC(=O)C1CCCCC1)cc(cc2)C

InChI:

InChI=1/C18H21NO3/c1-12-7-8-16-14(9-12)10-15(17(20)19-16)11-22-18(21)13-5-3-2-4-6-13/h7-10,13H,2-6,11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0819 kcal/mol

Physical Properties
Molecular Weight: 299.37 g/mol	logS: -4.6329	SlogP: 4.13872	Reactive groups: 0

Topological Properties
Globularity: 0.0281474	Sterimol/B1: 2.13425	Sterimol/B2: 2.81145	Sterimol/B3: 3.44052
Sterimol/B4: 8.85814	Sterimol/L: 16.3589

Surface and Volume Properties
Accessible surface: 566.357	Positive charged surface: 373.837	Negative charged surface: 187.209	Volume: 295.625
Hydrophobic surface: 455.258	Hydrophilic surface: 111.099

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.