MMsINC Database Search


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MMsINC code: MMs02091186

Type: Neutral
Formula: C₁₉H₁₂O₃

SMILES:

O1c2c(ccc3c2cccc3)C(=O)C=C1c1ccc(O)cc1

InChI:

InChI=1/C19H12O3/c20-14-8-5-13(6-9-14)18-11-17(21)16-10-7-12-3-1-2-4-15(12)19(16)22-18/h1-11,20H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7062 kcal/mol

Physical Properties
Molecular Weight: 288.302 g/mol	logS: -6.06442	SlogP: 4.1616	Reactive groups: 1

Topological Properties
Globularity: 0.00148482	Sterimol/B1: 2.12532	Sterimol/B2: 2.21053	Sterimol/B3: 3.07114
Sterimol/B4: 7.82792	Sterimol/L: 15.2333

Surface and Volume Properties
Accessible surface: 506.328	Positive charged surface: 249.488	Negative charged surface: 245.768	Volume: 269.5
Hydrophobic surface: 412.352	Hydrophilic surface: 93.976

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.