MMsINC Database Search


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MMsINC code: MMs00056878

Type: Neutral
Formula: C₁₄H₁₂O

SMILES:

O=Cc1ccc(cc1)-c1cc(ccc1)C

InChI:

InChI=1/C14H12O/c1-11-3-2-4-14(9-11)13-7-5-12(10-15)6-8-13/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1439 kcal/mol

Physical Properties
Molecular Weight: 196.249 g/mol	logS: -4.29129	SlogP: 3.47452	Reactive groups: 1

Topological Properties
Globularity: 0.00582882	Sterimol/B1: 2.10388	Sterimol/B2: 2.33091	Sterimol/B3: 2.51226
Sterimol/B4: 6.02607	Sterimol/L: 13.4289

Surface and Volume Properties
Accessible surface: 414.806	Positive charged surface: 215.67	Negative charged surface: 188.515	Volume: 208.125
Hydrophobic surface: 352.457	Hydrophilic surface: 62.349

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.