MMsINC Database Search


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MMsINC code: MMs03493951

Type: Neutral
Formula: C₁₈H₁₈O₅

SMILES:

O1C(Cc2c(C1=O)c(O)cc(O)c2)CCc1ccc(OC)cc1

InChI:

InChI=1/C18H18O5/c1-22-14-5-2-11(3-6-14)4-7-15-9-12-8-13(19)10-16(20)17(12)18(21)23-15/h2-3,5-6,8,10,15,19-20H,4,7,9H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6866 kcal/mol

Physical Properties
Molecular Weight: 314.337 g/mol	logS: -3.3081	SlogP: 2.82064	Reactive groups: 0

Topological Properties
Globularity: 0.0461751	Sterimol/B1: 2.41721	Sterimol/B2: 4.06724	Sterimol/B3: 4.53465
Sterimol/B4: 4.87356	Sterimol/L: 18.4274

Surface and Volume Properties
Accessible surface: 566.298	Positive charged surface: 376.201	Negative charged surface: 190.097	Volume: 294.375
Hydrophobic surface: 412.798	Hydrophilic surface: 153.5

Pharmacophoric Properties
Hydrogen bond donors: 2	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.