MMsINC Database Search


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MMsINC code: MMs01273555

Type: Neutral
Formula: C₁₇H₁₈O₅

SMILES:

o1c(C)c(cc1C)C(OCc1cc(ccc1OC)C(=O)C)=O

InChI:

InChI=1/C17H18O5/c1-10-7-15(12(3)22-10)17(19)21-9-14-8-13(11(2)18)5-6-16(14)20-4/h5-8H,9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6698 kcal/mol

Physical Properties
Molecular Weight: 302.326 g/mol	logS: -4.12259	SlogP: 3.73104	Reactive groups: 0

Topological Properties
Globularity: 0.0133567	Sterimol/B1: 2.50667	Sterimol/B2: 2.51595	Sterimol/B3: 3.51574
Sterimol/B4: 8.45874	Sterimol/L: 14.1564

Surface and Volume Properties
Accessible surface: 570.583	Positive charged surface: 354.537	Negative charged surface: 216.046	Volume: 294.75
Hydrophobic surface: 481.677	Hydrophilic surface: 88.906

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.