MMsINC Database Search


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MMsINC code: MMs02903992

Type: Neutral
Formula: C₁₂H₁₀O

SMILES:

O=Cc1c2c(ccc1C)cccc2

InChI:

InChI=1/C12H10O/c1-9-6-7-10-4-2-3-5-11(10)12(9)8-13/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.55 kcal/mol

Physical Properties
Molecular Weight: 170.211 g/mol	logS: -3.74279	SlogP: 2.96072	Reactive groups: 1

Topological Properties
Globularity: 0.0118305	Sterimol/B1: 2.10098	Sterimol/B2: 2.50895	Sterimol/B3: 4.3856
Sterimol/B4: 4.84573	Sterimol/L: 11.0472

Surface and Volume Properties
Accessible surface: 356.09	Positive charged surface: 196.089	Negative charged surface: 149.714	Volume: 176
Hydrophobic surface: 305.934	Hydrophilic surface: 50.156

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.