MMsINC Database Search


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MMsINC code: MMs00022703

Type: Neutral
Formula: C₁₆H₁₄O

SMILES:

OC(C)c1c2c(cc3c1cccc3)cccc2

InChI:

InChI=1/C16H14O/c1-11(17)16-14-8-4-2-6-12(14)10-13-7-3-5-9-15(13)16/h2-11,17H,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8387 kcal/mol

Physical Properties
Molecular Weight: 222.287 g/mol	logS: -5.23887	SlogP: 4.1418	Reactive groups: 0

Topological Properties
Globularity: 0.0738227	Sterimol/B1: 2.23784	Sterimol/B2: 2.56509	Sterimol/B3: 4.51677
Sterimol/B4: 7.70663	Sterimol/L: 12.2472

Surface and Volume Properties
Accessible surface: 418.158	Positive charged surface: 234.975	Negative charged surface: 167.57	Volume: 229.5
Hydrophobic surface: 357.556	Hydrophilic surface: 60.602

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.