MMsINC Database Search


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MMsINC code: MMs02284320

Type: Neutral
Formula: C₂₁H₁₈O₅

SMILES:

O1C2C(c3cc(O)c4c(c13)cccc4OC)COc1cc(OC)ccc12

InChI:

InChI=1/C21H18O5/c1-23-11-6-7-12-18(8-11)25-10-15-14-9-16(22)19-13(21(14)26-20(12)15)4-3-5-17(19)24-2/h3-9,15,20,22H,10H2,1-2H3/t15-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.274 kcal/mol

Physical Properties
Molecular Weight: 350.37 g/mol	logS: -5.0775	SlogP: 4.2678	Reactive groups: 0

Topological Properties
Globularity: 0.0295522	Sterimol/B1: 2.54858	Sterimol/B2: 3.81538	Sterimol/B3: 4.03864
Sterimol/B4: 6.14439	Sterimol/L: 18.8587

Surface and Volume Properties
Accessible surface: 579.755	Positive charged surface: 417.278	Negative charged surface: 152.12	Volume: 322.25
Hydrophobic surface: 514.841	Hydrophilic surface: 64.914

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.