MMsINC Database Search


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

MMsINC code: MMs00236935

Type: Neutral
Formula: C₁₇H₂₁NO₃

SMILES:

O1c2cc(ccc2OC1)CNC(=O)CC12CC(CC1)CC2

InChI:

InChI=1/C17H21NO3/c19-16(9-17-5-3-12(8-17)4-6-17)18-10-13-1-2-14-15(7-13)21-11-20-14/h1-2,7,12H,3-6,8-11H2,(H,18,19)/t12-,17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5744 kcal/mol

Physical Properties
Molecular Weight: 287.359 g/mol	logS: -4.58248	SlogP: 3.2683	Reactive groups: 0

Topological Properties
Globularity: 0.051481	Sterimol/B1: 2.44731	Sterimol/B2: 3.10411	Sterimol/B3: 3.86571
Sterimol/B4: 5.4138	Sterimol/L: 17.1961

Surface and Volume Properties
Accessible surface: 539.962	Positive charged surface: 396.254	Negative charged surface: 143.708	Volume: 282.625
Hydrophobic surface: 444.754	Hydrophilic surface: 95.208

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.