MMsINC Database Search


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

MMsINC code: MMs02264517

Type: Neutral
Formula: C₁₅H₁₄O₂

SMILES:

Oc1cc2c(cc1)C1(CCC2)C=CC(=O)C=C1

InChI:

InChI=1/C15H14O2/c16-12-5-8-15(9-6-12)7-1-2-11-10-13(17)3-4-14(11)15/h3-6,8-10,17H,1-2,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8093 kcal/mol

Physical Properties
Molecular Weight: 226.275 g/mol	logS: -4.14012	SlogP: 2.66137	Reactive groups: 1

Topological Properties
Globularity: 0.211282	Sterimol/B1: 2.56295	Sterimol/B2: 3.6152	Sterimol/B3: 4.1338
Sterimol/B4: 7.37824	Sterimol/L: 11.2162

Surface and Volume Properties
Accessible surface: 416.993	Positive charged surface: 250.967	Negative charged surface: 166.026	Volume: 222.25
Hydrophobic surface: 308.303	Hydrophilic surface: 108.69

Pharmacophoric Properties
Hydrogen bond donors: 1	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.