MMsINC Database Search


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MMsINC code: MMs01652713

Type: Neutral
Formula: C₁₆H₁₂O₃

SMILES:

o1c2c(cccc2)c(C)c1C(Oc1ccccc1)=O

InChI:

InChI=1/C16H12O3/c1-11-13-9-5-6-10-14(13)19-15(11)16(17)18-12-7-3-2-4-8-12/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2125 kcal/mol

Physical Properties
Molecular Weight: 252.269 g/mol	logS: -5.25766	SlogP: 3.96042	Reactive groups: 0

Topological Properties
Globularity: 0.0491093	Sterimol/B1: 2.01147	Sterimol/B2: 3.09704	Sterimol/B3: 3.93014
Sterimol/B4: 6.90198	Sterimol/L: 15.9551

Surface and Volume Properties
Accessible surface: 483.095	Positive charged surface: 264.234	Negative charged surface: 213.46	Volume: 243.625
Hydrophobic surface: 444.363	Hydrophilic surface: 38.732

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.