MMsINC Database Search


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

MMsINC code: MMs00454780

Type: Neutral
Formula: C₁₅H₁₄O

SMILES:

OC(\C=C\c1ccccc1)c1ccccc1

InChI:

InChI=1/C15H14O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12,15-16H/b12-11+/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3793 kcal/mol

Physical Properties
Molecular Weight: 210.276 g/mol	logS: -3.42962	SlogP: 3.5289	Reactive groups: 0

Topological Properties
Globularity: 0.10388	Sterimol/B1: 3.33062	Sterimol/B2: 3.60076	Sterimol/B3: 4.3415
Sterimol/B4: 5.00285	Sterimol/L: 13.8596

Surface and Volume Properties
Accessible surface: 454.458	Positive charged surface: 237.252	Negative charged surface: 217.205	Volume: 226.5
Hydrophobic surface: 410.953	Hydrophilic surface: 43.505

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

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.