MMsINC Database Search


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MMsINC code: MMs02044209

Type: Neutral
Formula: C₁₉H₁₆O₅

SMILES:

O1c2cc(OC(=O)CC)ccc2C=C(c2ccc(OC)cc2)C1=O

InChI:

InChI=1/C19H16O5/c1-3-18(20)23-15-9-6-13-10-16(19(21)24-17(13)11-15)12-4-7-14(22-2)8-5-12/h4-11H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.837 kcal/mol

Physical Properties
Molecular Weight: 324.332 g/mol	logS: -5.15416	SlogP: 3.4702	Reactive groups: 0

Topological Properties
Globularity: 0.0385762	Sterimol/B1: 2.46281	Sterimol/B2: 2.61686	Sterimol/B3: 4.84358
Sterimol/B4: 5.00334	Sterimol/L: 20.2219

Surface and Volume Properties
Accessible surface: 587.764	Positive charged surface: 362.638	Negative charged surface: 225.126	Volume: 304.125
Hydrophobic surface: 465.905	Hydrophilic surface: 121.859

Pharmacophoric Properties
Hydrogen bond donors: 0	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.