MMsINC Database Search


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MMsINC code: MMs00584486

Type: Neutral
Formula: C₁₆H₁₂O₃

SMILES:

O1c2c(ccc(O)c2C)C(=CC1=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5215 kcal/mol

Physical Properties
Molecular Weight: 252.269 g/mol	logS: -4.34701	SlogP: 2.86861	Reactive groups: 0

Topological Properties
Globularity: 0.0674868	Sterimol/B1: 3.20591	Sterimol/B2: 3.3986	Sterimol/B3: 5.12139
Sterimol/B4: 5.21717	Sterimol/L: 13.5486

Surface and Volume Properties
Accessible surface: 464.236	Positive charged surface: 261.562	Negative charged surface: 202.674	Volume: 240.375
Hydrophobic surface: 360.396	Hydrophilic surface: 103.84

Pharmacophoric Properties
Hydrogen bond donors: 1	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.