MMsINC Database Search


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

MMsINC code: MMs01738053

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

O(C(n1c2c(c3c1cccc3)cccc2)C(O)C)C

InChI:

InChI=1/C16H17NO2/c1-11(18)16(19-2)17-14-9-5-3-7-12(14)13-8-4-6-10-15(13)17/h3-11,16,18H,1-2H3/t11-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1011 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -3.56351	SlogP: 3.4158	Reactive groups: 0

Topological Properties
Globularity: 0.204719	Sterimol/B1: 2.75214	Sterimol/B2: 5.48608	Sterimol/B3: 5.58442
Sterimol/B4: 6.35957	Sterimol/L: 11.329

Surface and Volume Properties
Accessible surface: 477.767	Positive charged surface: 293.157	Negative charged surface: 174.545	Volume: 258
Hydrophobic surface: 424.02	Hydrophilic surface: 53.747

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.