MMsINC Database Search


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

MMsINC code: MMs02791839

Type: Neutral
Formula: C₁₄H₁₂O₂

SMILES:

OCc1ccccc1-c1ccccc1C=O

InChI:

InChI=1/C14H12O2/c15-9-11-5-1-3-7-13(11)14-8-4-2-6-12(14)10-16/h1-9,16H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8035 kcal/mol

Physical Properties
Molecular Weight: 212.248 g/mol	logS: -3.58839	SlogP: 2.9248	Reactive groups: 1

Topological Properties
Globularity: 0.193562	Sterimol/B1: 3.37639	Sterimol/B2: 3.4688	Sterimol/B3: 3.98629
Sterimol/B4: 5.66544	Sterimol/L: 12.1206

Surface and Volume Properties
Accessible surface: 415.695	Positive charged surface: 234.824	Negative charged surface: 179.486	Volume: 211.375
Hydrophobic surface: 312.461	Hydrophilic surface: 103.234

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.