MMsINC Database Search


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MMsINC code: MMs00617211

Type: Neutral
Formula: C₂₁H₁₆O₅

SMILES:

o1cc(c2cc(O)c3c(c12)cccc3)C(=O)c1cc(OC)ccc1OC

InChI:

InChI=1/C21H16O5/c1-24-12-7-8-19(25-2)16(9-12)20(23)17-11-26-21-14-6-4-3-5-13(14)18(22)10-15(17)21/h3-11,22H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.442 kcal/mol

Physical Properties
Molecular Weight: 348.354 g/mol	logS: -6.51971	SlogP: 4.5398	Reactive groups: 0

Topological Properties
Globularity: 0.100549	Sterimol/B1: 2.3886	Sterimol/B2: 3.30446	Sterimol/B3: 5.40239
Sterimol/B4: 7.32691	Sterimol/L: 17.6219

Surface and Volume Properties
Accessible surface: 601.851	Positive charged surface: 367.235	Negative charged surface: 216.164	Volume: 324
Hydrophobic surface: 507.197	Hydrophilic surface: 94.654

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.