MMsINC Database Search


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MMsINC code: MMs02553386

Type: Neutral
Formula: C₁₇H₁₈O₅

SMILES:

O(C)c1c(O)c(C(=O)CCc2ccccc2)c(O)cc1OC

InChI:

InChI=1/C17H18O5/c1-21-14-10-13(19)15(16(20)17(14)22-2)12(18)9-8-11-6-4-3-5-7-11/h3-7,10,19-20H,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.188 kcal/mol

Physical Properties
Molecular Weight: 302.326 g/mol	logS: -2.77794	SlogP: 2.93047	Reactive groups: 0

Topological Properties
Globularity: 0.0558045	Sterimol/B1: 1.969	Sterimol/B2: 3.57181	Sterimol/B3: 3.88948
Sterimol/B4: 7.19298	Sterimol/L: 16.3054

Surface and Volume Properties
Accessible surface: 558.472	Positive charged surface: 400.049	Negative charged surface: 158.422	Volume: 287.625
Hydrophobic surface: 447.678	Hydrophilic surface: 110.794

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

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.