MMsINC Database Search


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MMsINC code: MMs02313471

Type: Neutral
Formula: C₁₃H₁₀O

SMILES:

O=C1CCc2c1c1c(cc2)cccc1

InChI:

InChI=1/C13H10O/c14-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)12/h1-6H,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1269 kcal/mol

Physical Properties
Molecular Weight: 182.222 g/mol	logS: -3.63346	SlogP: 2.96867	Reactive groups: 0

Topological Properties
Globularity: 0.0206326	Sterimol/B1: 2.38041	Sterimol/B2: 2.38199	Sterimol/B3: 4.20621
Sterimol/B4: 4.75511	Sterimol/L: 11.1499

Surface and Volume Properties
Accessible surface: 377.412	Positive charged surface: 206.799	Negative charged surface: 159.542	Volume: 184.25
Hydrophobic surface: 337.103	Hydrophilic surface: 40.309

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

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Ions/Tautomers related molecules: no related molecules available.