MMsINC Database Search


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

MMsINC code: MMs00855596

Type: Neutral
Formula: C₁₆H₂₁NO₃

SMILES:

O(C)c1cc2c(n(C(C)C)c(C)c2C(OCC)=O)cc1

InChI:

InChI=1/C16H21NO3/c1-6-20-16(18)15-11(4)17(10(2)3)14-8-7-12(19-5)9-13(14)15/h7-10H,6H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5765 kcal/mol

Physical Properties
Molecular Weight: 275.348 g/mol	logS: -3.29592	SlogP: 3.81142	Reactive groups: 0

Topological Properties
Globularity: 0.0981662	Sterimol/B1: 2.74711	Sterimol/B2: 4.78228	Sterimol/B3: 6.03233
Sterimol/B4: 6.10698	Sterimol/L: 13.1072

Surface and Volume Properties
Accessible surface: 539.879	Positive charged surface: 363.505	Negative charged surface: 170.798	Volume: 282
Hydrophobic surface: 430.52	Hydrophilic surface: 109.359

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.