MMsINC Database Search


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MMsINC code: MMs00589872

Type: Neutral
Formula: C₁₉H₁₆O₄

SMILES:

O1c2c(C(=O)C=C1c1ccccc1)c(O)cc(OCC(C)=C)c2

InChI:

InChI=1/C19H16O4/c1-12(2)11-22-14-8-15(20)19-16(21)10-17(23-18(19)9-14)13-6-4-3-5-7-13/h3-10,20H,1,11H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1349 kcal/mol

Physical Properties
Molecular Weight: 308.333 g/mol	logS: -4.7501	SlogP: 3.9633	Reactive groups: 1

Topological Properties
Globularity: 0.00484528	Sterimol/B1: 2.38396	Sterimol/B2: 2.40889	Sterimol/B3: 4.38209
Sterimol/B4: 5.96391	Sterimol/L: 17.8246

Surface and Volume Properties
Accessible surface: 566.739	Positive charged surface: 325.294	Negative charged surface: 241.445	Volume: 295.25
Hydrophobic surface: 440.207	Hydrophilic surface: 126.532

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.