MMsINC Database Search


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MMsINC code: MMs02154405

Type: Neutral
Formula: C₁₃H₁₀O

SMILES:

O=C1CCc2c3c1cccc3ccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6701 kcal/mol

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

Topological Properties
Globularity: 0.0452762	Sterimol/B1: 2.51745	Sterimol/B2: 2.81917	Sterimol/B3: 2.97902
Sterimol/B4: 7.54428	Sterimol/L: 10.1397

Surface and Volume Properties
Accessible surface: 367.248	Positive charged surface: 199.557	Negative charged surface: 157.434	Volume: 181.75
Hydrophobic surface: 326.31	Hydrophilic surface: 40.938

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.