MMsINC Database Search


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MMsINC code: MMs00049133

Type: Neutral
Formula: C₁₄H₁₂O

SMILES:

O=Cc1cc(ccc1)-c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6688 kcal/mol

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

Topological Properties
Globularity: 0.00622464	Sterimol/B1: 2.10491	Sterimol/B2: 2.51242	Sterimol/B3: 3.42207
Sterimol/B4: 5.79475	Sterimol/L: 13.6195

Surface and Volume Properties
Accessible surface: 416.081	Positive charged surface: 215.859	Negative charged surface: 189.877	Volume: 206.625
Hydrophobic surface: 352.483	Hydrophilic surface: 63.598

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.