MMsINC Database Search


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MMsINC code: MMs02288218

Type: Neutral
Formula: C₁₈H₁₈O₅

SMILES:

O1C2c3c(OCC2(O)Cc2cc(OC)ccc12)cc(OC)cc3

InChI:

InChI=1/C18H18O5/c1-20-12-4-6-15-11(7-12)9-18(19)10-22-16-8-13(21-2)3-5-14(16)17(18)23-15/h3-8,17,19H,9-10H2,1-2H3/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.49 kcal/mol

Physical Properties
Molecular Weight: 314.337 g/mol	logS: -3.48447	SlogP: 2.59897	Reactive groups: 0

Topological Properties
Globularity: 0.0287915	Sterimol/B1: 2.74646	Sterimol/B2: 3.22801	Sterimol/B3: 3.24325
Sterimol/B4: 6.5952	Sterimol/L: 18.0908

Surface and Volume Properties
Accessible surface: 540.033	Positive charged surface: 395.759	Negative charged surface: 144.274	Volume: 290.125
Hydrophobic surface: 472.765	Hydrophilic surface: 67.268

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.