MMsINC Database Search


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MMsINC code: MMs01483855

Type: Neutral
Formula: C₁₈H₁₈O₅

SMILES:

O(C)c1ccc(cc1COC(=O)c1ccc(cc1O)C)C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4337 kcal/mol

Physical Properties
Molecular Weight: 314.337 g/mol	logS: -4.00913	SlogP: 3.53522	Reactive groups: 0

Topological Properties
Globularity: 0.0101517	Sterimol/B1: 2.51187	Sterimol/B2: 2.5825	Sterimol/B3: 4.70493
Sterimol/B4: 6.993	Sterimol/L: 15.6831

Surface and Volume Properties
Accessible surface: 575.033	Positive charged surface: 365.771	Negative charged surface: 209.262	Volume: 302.625
Hydrophobic surface: 453.104	Hydrophilic surface: 121.929

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