MMsINC Database Search


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

MMsINC code: MMs02553732

Type: Neutral
Formula: C₁₅H₁₄O₃

SMILES:

o1cccc1\C=C\C(Oc1ccc(cc1)CC)=O

InChI:

InChI=1/C15H14O3/c1-2-12-5-7-14(8-6-12)18-15(16)10-9-13-4-3-11-17-13/h3-11H,2H2,1H3/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5922 kcal/mol

Physical Properties
Molecular Weight: 242.274 g/mol	logS: -4.74547	SlogP: 3.46077	Reactive groups: 0

Topological Properties
Globularity: 0.0321443	Sterimol/B1: 2.46897	Sterimol/B2: 3.41706	Sterimol/B3: 3.54203
Sterimol/B4: 3.62719	Sterimol/L: 18.1651

Surface and Volume Properties
Accessible surface: 501.691	Positive charged surface: 272.241	Negative charged surface: 229.45	Volume: 243.25
Hydrophobic surface: 434.908	Hydrophilic surface: 66.783

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.