MMsINC Database Search


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

MMsINC code: MMs00015253

Type: Neutral
Formula: C₁₄H₈O₂

SMILES:

O=C1c2c(cccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2167 kcal/mol

Physical Properties
Molecular Weight: 208.216 g/mol	logS: -3.885	SlogP: 2.462	Reactive groups: 0

Topological Properties
Globularity: 7.11867e-07	Sterimol/B1: 2.09825	Sterimol/B2: 2.10237	Sterimol/B3: 3.71242
Sterimol/B4: 5.09574	Sterimol/L: 12.2091

Surface and Volume Properties
Accessible surface: 386.959	Positive charged surface: 190.852	Negative charged surface: 196.107	Volume: 195.625
Hydrophobic surface: 318.269	Hydrophilic surface: 68.69

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.