MMsINC Database Search


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

MMsINC code: MMs00054865

Type: Neutral
Formula: C₁₄H₁₂O₂

SMILES:

O(C)c1cc(ccc1)-c1cc(ccc1)C=O

InChI:

InChI=1/C14H12O2/c1-16-14-7-3-6-13(9-14)12-5-2-4-11(8-12)10-15/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4642 kcal/mol

Physical Properties
Molecular Weight: 212.248 g/mol	logS: -3.86775	SlogP: 3.1747	Reactive groups: 1

Topological Properties
Globularity: 0.00500984	Sterimol/B1: 2.37453	Sterimol/B2: 2.37557	Sterimol/B3: 3.82204
Sterimol/B4: 5.24322	Sterimol/L: 14.6343

Surface and Volume Properties
Accessible surface: 433.087	Positive charged surface: 251.33	Negative charged surface: 170.686	Volume: 215.25
Hydrophobic surface: 361.083	Hydrophilic surface: 72.004

Pharmacophoric Properties
Hydrogen bond donors: 0	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.