MMsINC Database Search


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MMsINC code: MMs00008427

Type: Neutral
Formula: C₁₃H₁₂O

SMILES:

OCc1ccccc1-c1ccccc1

InChI:

InChI=1/C13H12O/c14-10-12-8-4-5-9-13(12)11-6-2-1-3-7-11/h1-9,14H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1966 kcal/mol

Physical Properties
Molecular Weight: 184.238 g/mol	logS: -3.58228	SlogP: 3.1123	Reactive groups: 0

Topological Properties
Globularity: 0.083586	Sterimol/B1: 2.84543	Sterimol/B2: 2.88434	Sterimol/B3: 4.35554
Sterimol/B4: 5.11953	Sterimol/L: 12.0879

Surface and Volume Properties
Accessible surface: 395.531	Positive charged surface: 225.601	Negative charged surface: 165.957	Volume: 195
Hydrophobic surface: 341.718	Hydrophilic surface: 53.813

Pharmacophoric Properties
Hydrogen bond donors: 1	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.