MMsINC Database Search


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MMsINC code: MMs00452830

Type: Neutral
Formula: C₁₆H₁₂O₄

SMILES:

O1c2c(ccc(OC)c2)C(O)=C(c2ccccc2)C1=O

InChI:

InChI=1/C16H12O4/c1-19-11-7-8-12-13(9-11)20-16(18)14(15(12)17)10-5-3-2-4-6-10/h2-9,17H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4324 kcal/mol

Physical Properties
Molecular Weight: 268.268 g/mol	logS: -4.27295	SlogP: 3.0405	Reactive groups: 0

Topological Properties
Globularity: 0.0390836	Sterimol/B1: 3.07203	Sterimol/B2: 3.26006	Sterimol/B3: 3.39908
Sterimol/B4: 4.60926	Sterimol/L: 16.4925

Surface and Volume Properties
Accessible surface: 478.652	Positive charged surface: 289.951	Negative charged surface: 188.701	Volume: 247
Hydrophobic surface: 385.697	Hydrophilic surface: 92.955

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.