MMsINC Database Search


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

MMsINC code: MMs02990987

Type: Neutral
Formula: C₁₄H₁₀O

SMILES:

O=C1C=Cc2c3c1ccc(c3ccc2)C

InChI:

InChI=1/C14H10O/c1-9-5-7-12-13(15)8-6-10-3-2-4-11(9)14(10)12/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0889 kcal/mol

Physical Properties
Molecular Weight: 194.233 g/mol	logS: -4.66981	SlogP: 3.35772	Reactive groups: 1

Topological Properties
Globularity: 0.011267	Sterimol/B1: 2.10605	Sterimol/B2: 2.51232	Sterimol/B3: 4.70112
Sterimol/B4: 5.39931	Sterimol/L: 11.1552

Surface and Volume Properties
Accessible surface: 381.457	Positive charged surface: 193.879	Negative charged surface: 176.958	Volume: 194.875
Hydrophobic surface: 338.076	Hydrophilic surface: 43.381

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.