MMsINC Database Search


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MMsINC code: MMs01736273

Type: Neutral
Formula: C₁₉H₁₆O₅

SMILES:

O1c2c(ccc(OC(=O)C)c2C)C(=CC1=O)c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.533 kcal/mol

Physical Properties
Molecular Weight: 324.332 g/mol	logS: -5.11286	SlogP: 3.09691	Reactive groups: 0

Topological Properties
Globularity: 0.0443391	Sterimol/B1: 3.08147	Sterimol/B2: 3.3988	Sterimol/B3: 4.85021
Sterimol/B4: 6.39424	Sterimol/L: 16.7356

Surface and Volume Properties
Accessible surface: 561.684	Positive charged surface: 344.809	Negative charged surface: 216.876	Volume: 302.5
Hydrophobic surface: 454.704	Hydrophilic surface: 106.98

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.