MMsINC Database Search


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MMsINC code: MMs02044467

Type: Neutral
Formula: C₁₉H₁₆O₄

SMILES:

O1c2c(cc(OC(=O)CC)cc2)C(C)=C(c2ccccc2)C1=O

InChI:

InChI=1/C19H16O4/c1-3-17(20)22-14-9-10-16-15(11-14)12(2)18(19(21)23-16)13-7-5-4-6-8-13/h4-11H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.168 kcal/mol

Physical Properties
Molecular Weight: 308.333 g/mol	logS: -5.43418	SlogP: 3.8517	Reactive groups: 0

Topological Properties
Globularity: 0.0498782	Sterimol/B1: 2.35388	Sterimol/B2: 2.71894	Sterimol/B3: 4.32038
Sterimol/B4: 6.46854	Sterimol/L: 17.5122

Surface and Volume Properties
Accessible surface: 560.124	Positive charged surface: 316.559	Negative charged surface: 243.565	Volume: 294.5
Hydrophobic surface: 448.608	Hydrophilic surface: 111.516

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.