MMsINC Database Search


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

MMsINC code: MMs03546407

Type: Neutral
Formula: C₁₄H₁₀O₂

SMILES:

Oc1c2c(Cc3c(cccc3)C2=O)ccc1

InChI:

InChI=1/C14H10O2/c15-12-7-3-5-10-8-9-4-1-2-6-11(9)14(16)13(10)12/h1-7,15H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6541 kcal/mol

Physical Properties
Molecular Weight: 210.232 g/mol	logS: -3.56662	SlogP: 2.52737	Reactive groups: 0

Topological Properties
Globularity: 0.0229523	Sterimol/B1: 2.097	Sterimol/B2: 3.14057	Sterimol/B3: 3.65055
Sterimol/B4: 4.80715	Sterimol/L: 12.217

Surface and Volume Properties
Accessible surface: 402.751	Positive charged surface: 228.803	Negative charged surface: 173.948	Volume: 203
Hydrophobic surface: 326.352	Hydrophilic surface: 76.399

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.