MMsINC Database Search


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

MMsINC code: MMs02309055

Type: Neutral
Formula: C₁₂H₁₀O₂

SMILES:

O=C1c2c(cc(cc2)C)C(=O)C=C1C

InChI:

InChI=1/C12H10O2/c1-7-3-4-9-10(5-7)11(13)6-8(2)12(9)14/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0887 kcal/mol

Physical Properties
Molecular Weight: 186.21 g/mol	logS: -3.14023	SlogP: 2.32032	Reactive groups: 1

Topological Properties
Globularity: 0.0156301	Sterimol/B1: 2.37735	Sterimol/B2: 2.5123	Sterimol/B3: 4.29283
Sterimol/B4: 4.55223	Sterimol/L: 12.1959

Surface and Volume Properties
Accessible surface: 377.668	Positive charged surface: 201.342	Negative charged surface: 176.326	Volume: 184.625
Hydrophobic surface: 302.083	Hydrophilic surface: 75.585

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.