MMsINC Database Search


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MMsINC code: MMs00782725

Type: Neutral
Formula: C₁₉H₁₈O₃

SMILES:

O1c2c(cc(CC)c(OCC)c2)C(=CC1=O)c1ccccc1

InChI:

InChI=1/C19H18O3/c1-3-13-10-16-15(14-8-6-5-7-9-14)11-19(20)22-18(16)12-17(13)21-4-2/h5-12H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6581 kcal/mol

Physical Properties
Molecular Weight: 294.35 g/mol	logS: -5.60177	SlogP: 3.81566	Reactive groups: 0

Topological Properties
Globularity: 0.0604349	Sterimol/B1: 2.52785	Sterimol/B2: 2.56667	Sterimol/B3: 4.14225
Sterimol/B4: 9.46774	Sterimol/L: 15.4836

Surface and Volume Properties
Accessible surface: 547.509	Positive charged surface: 335.086	Negative charged surface: 212.423	Volume: 294.75
Hydrophobic surface: 434.955	Hydrophilic surface: 112.554

Pharmacophoric Properties
Hydrogen bond donors: 0	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.