MMsINC Database Search


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MMsINC code: MMs02709869

Type: Neutral
Formula: C₁₇H₁₄O₄

SMILES:

O1c2c(C=C(C(OC(C)C)=O)C1=O)c1c(cc2)cccc1

InChI:

InChI=1/C17H14O4/c1-10(2)20-16(18)14-9-13-12-6-4-3-5-11(12)7-8-15(13)21-17(14)19/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0251 kcal/mol

Physical Properties
Molecular Weight: 282.295 g/mol	logS: -5.72106	SlogP: 3.0938	Reactive groups: 0

Topological Properties
Globularity: 0.0261715	Sterimol/B1: 2.4527	Sterimol/B2: 4.07705	Sterimol/B3: 4.5664
Sterimol/B4: 5.33172	Sterimol/L: 15.828

Surface and Volume Properties
Accessible surface: 511.314	Positive charged surface: 282.291	Negative charged surface: 217.781	Volume: 264.5
Hydrophobic surface: 381.074	Hydrophilic surface: 130.24

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.