MMsINC Database Search


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

MMsINC code: MMs03854537

Type: Neutral
Formula: C₁₇H₁₈O₂

SMILES:

OC(C(O)c1ccccc1)(CC=C)c1ccccc1

InChI:

InChI=1/C17H18O2/c1-2-13-17(19,15-11-7-4-8-12-15)16(18)14-9-5-3-6-10-14/h2-12,16,18-19H,1,13H2/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.849 kcal/mol

Physical Properties
Molecular Weight: 254.329 g/mol	logS: -3.41286	SlogP: 3.5909	Reactive groups: 0

Topological Properties
Globularity: 0.157436	Sterimol/B1: 2.35598	Sterimol/B2: 2.42344	Sterimol/B3: 4.77743
Sterimol/B4: 6.15516	Sterimol/L: 14.2183

Surface and Volume Properties
Accessible surface: 457.906	Positive charged surface: 268.884	Negative charged surface: 189.021	Volume: 262.625
Hydrophobic surface: 377.076	Hydrophilic surface: 80.83

Pharmacophoric Properties
Hydrogen bond donors: 2	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.