MMsINC Database Search


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MMsINC code: MMs00459461

Type: Neutral
Formula: C₁₆H₁₂O₂

SMILES:

Oc1c2c(cc(O)c1-c1ccccc1)cccc2

InChI:

InChI=1/C16H12O2/c17-14-10-12-8-4-5-9-13(12)16(18)15(14)11-6-2-1-3-7-11/h1-10,17-18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0409 kcal/mol

Physical Properties
Molecular Weight: 236.27 g/mol	logS: -4.96524	SlogP: 3.918	Reactive groups: 0

Topological Properties
Globularity: 0.0691003	Sterimol/B1: 3.32423	Sterimol/B2: 3.36942	Sterimol/B3: 3.68983
Sterimol/B4: 4.82671	Sterimol/L: 14.2845

Surface and Volume Properties
Accessible surface: 452.115	Positive charged surface: 252.432	Negative charged surface: 187.526	Volume: 231.125
Hydrophobic surface: 376.854	Hydrophilic surface: 75.261

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.