MMsINC Database Search


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

MMsINC code: MMs02391525

Type: Neutral
Formula: C₁₅H₁₂O₂

SMILES:

Oc1ccc(cc1)\C=C/C(=O)c1ccccc1

InChI:

InChI=1/C15H12O2/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-11,16H/b11-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5871 kcal/mol

Physical Properties
Molecular Weight: 224.259 g/mol	logS: -3.60156	SlogP: 3.2883	Reactive groups: 1

Topological Properties
Globularity: 0.0411965	Sterimol/B1: 2.73534	Sterimol/B2: 3.03356	Sterimol/B3: 3.40473
Sterimol/B4: 5.30345	Sterimol/L: 14.2009

Surface and Volume Properties
Accessible surface: 449.874	Positive charged surface: 246.281	Negative charged surface: 203.593	Volume: 224.75
Hydrophobic surface: 384.878	Hydrophilic surface: 64.996

Pharmacophoric Properties
Hydrogen bond donors: 1	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.