MMsINC Database Search


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MMsINC code: MMs03092377

Type: Neutral
Formula: C₁₉H₁₈O₆

SMILES:

O(C(=O)C)c1cc(ccc1OC)\C=C\C(=O)c1ccc(OC)cc1O

InChI:

InChI=1/C19H18O6/c1-12(20)25-19-10-13(5-9-18(19)24-3)4-8-16(21)15-7-6-14(23-2)11-17(15)22/h4-11,22H,1-3H3/b8-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.106 kcal/mol

Physical Properties
Molecular Weight: 342.347 g/mol	logS: -4.05584	SlogP: 3.2308	Reactive groups: 1

Topological Properties
Globularity: 0.0120125	Sterimol/B1: 2.8554	Sterimol/B2: 3.08738	Sterimol/B3: 3.30819
Sterimol/B4: 7.1048	Sterimol/L: 19.128

Surface and Volume Properties
Accessible surface: 621.071	Positive charged surface: 401.103	Negative charged surface: 219.968	Volume: 319.75
Hydrophobic surface: 491.45	Hydrophilic surface: 129.621

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.