MMsINC Database Search


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MMsINC code: MMs02380580

Type: Neutral
Formula: C₂₀H₂₂O₅

SMILES:

O1CC(Cc2cc(OC)c(OC)cc2)C(Cc2ccc(O)cc2)C1=O

InChI:

InChI=1/C20H22O5/c1-23-18-8-5-14(11-19(18)24-2)9-15-12-25-20(22)17(15)10-13-3-6-16(21)7-4-13/h3-8,11,15,17,21H,9-10,12H2,1-2H3/t15-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.441 kcal/mol

Physical Properties
Molecular Weight: 342.391 g/mol	logS: -3.37791	SlogP: 2.98374	Reactive groups: 0

Topological Properties
Globularity: 0.0446172	Sterimol/B1: 2.47643	Sterimol/B2: 3.08701	Sterimol/B3: 4.41789
Sterimol/B4: 7.06331	Sterimol/L: 18.8625

Surface and Volume Properties
Accessible surface: 603.074	Positive charged surface: 425.447	Negative charged surface: 177.626	Volume: 329.5
Hydrophobic surface: 483.033	Hydrophilic surface: 120.041

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