MMsINC Database Search


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

MMsINC code: MMs02252791

Type: Neutral
Formula: C₁₅H₁₄O₂

SMILES:

O(C(=O)c1ccccc1)Cc1cc(ccc1)C

InChI:

InChI=1/C15H14O2/c1-12-6-5-7-13(10-12)11-17-15(16)14-8-3-2-4-9-14/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1474 kcal/mol

Physical Properties
Molecular Weight: 226.275 g/mol	logS: -4.00843	SlogP: 3.61842	Reactive groups: 0

Topological Properties
Globularity: 0.0971629	Sterimol/B1: 2.15812	Sterimol/B2: 2.66042	Sterimol/B3: 5.45442
Sterimol/B4: 5.46821	Sterimol/L: 14.5207

Surface and Volume Properties
Accessible surface: 481.905	Positive charged surface: 272.668	Negative charged surface: 209.237	Volume: 234.875
Hydrophobic surface: 438.688	Hydrophilic surface: 43.217

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.