MMsINC Database Search


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MMsINC code: MMs00049085

Type: Neutral
Formula: C₁₃H₁₂O

SMILES:

Oc1ccc(cc1)-c1ccc(cc1)C

InChI:

InChI=1/C13H12O/c1-10-2-4-11(5-3-10)12-6-8-13(14)9-7-12/h2-9,14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3906 kcal/mol

Physical Properties
Molecular Weight: 184.238 g/mol	logS: -3.92323	SlogP: 3.36762	Reactive groups: 0

Topological Properties
Globularity: 0.00820145	Sterimol/B1: 2.25788	Sterimol/B2: 2.51885	Sterimol/B3: 3.62754
Sterimol/B4: 3.62789	Sterimol/L: 13.6344

Surface and Volume Properties
Accessible surface: 405.966	Positive charged surface: 210.892	Negative charged surface: 184.453	Volume: 193
Hydrophobic surface: 354.195	Hydrophilic surface: 51.771

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.