MMsINC Database Search


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MMsINC code: MMs02332947

Type: Neutral
Formula: C₁₃H₁₄O

SMILES:

OC(CC)c1cc2c(cc1)cccc2

InChI:

InChI=1/C13H14O/c1-2-13(14)12-8-7-10-5-3-4-6-11(10)9-12/h3-9,13-14H,2H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9468 kcal/mol

Physical Properties
Molecular Weight: 186.254 g/mol	logS: -3.56276	SlogP: 3.3787	Reactive groups: 0

Topological Properties
Globularity: 0.0466967	Sterimol/B1: 2.44111	Sterimol/B2: 3.45486	Sterimol/B3: 3.61555
Sterimol/B4: 4.95992	Sterimol/L: 13.0939

Surface and Volume Properties
Accessible surface: 404.641	Positive charged surface: 235.805	Negative charged surface: 158.272	Volume: 199.75
Hydrophobic surface: 346.532	Hydrophilic surface: 58.109

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.