MMsINC Database Search


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MMsINC code: MMs00065529

Type: Neutral
Formula: C₁₈H₁₈O₅

SMILES:

O1C(c2cc(OC)c(OC)cc2CC1=O)c1ccc(OC)cc1

InChI:

InChI=1/C18H18O5/c1-20-13-6-4-11(5-7-13)18-14-10-16(22-3)15(21-2)8-12(14)9-17(19)23-18/h4-8,10,18H,9H2,1-3H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.024 kcal/mol

Physical Properties
Molecular Weight: 314.337 g/mol	logS: -3.86952	SlogP: 2.99657	Reactive groups: 0

Topological Properties
Globularity: 0.150212	Sterimol/B1: 2.26606	Sterimol/B2: 5.67669	Sterimol/B3: 5.70682
Sterimol/B4: 6.41666	Sterimol/L: 15.3611

Surface and Volume Properties
Accessible surface: 542.716	Positive charged surface: 400.548	Negative charged surface: 142.167	Volume: 295.625
Hydrophobic surface: 454.259	Hydrophilic surface: 88.457

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.