MMsINC Database Search


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

MMsINC code: MMs03245008

Type: Neutral
Formula: C₁₆H₁₂O₃

SMILES:

O(C)c1c2c(ccc1C)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C16H12O3/c1-9-7-8-12-13(16(9)19-2)15(18)11-6-4-3-5-10(11)14(12)17/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2984 kcal/mol

Physical Properties
Molecular Weight: 252.269 g/mol	logS: -4.09585	SlogP: 2.77902	Reactive groups: 0

Topological Properties
Globularity: 0.0237422	Sterimol/B1: 2.53041	Sterimol/B2: 3.0497	Sterimol/B3: 4.61457
Sterimol/B4: 5.18139	Sterimol/L: 13.5493

Surface and Volume Properties
Accessible surface: 444.86	Positive charged surface: 264.285	Negative charged surface: 180.575	Volume: 237.875
Hydrophobic surface: 380.415	Hydrophilic surface: 64.445

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.