MMsINC Database Search


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MMsINC code: MMs02091768

Type: Neutral
Formula: C₁₇H₁₆O₅

SMILES:

O(C)c1cc(OC)cc(O)c1C(=O)\C=C\c1ccc(O)cc1

InChI:

InChI=1/C17H16O5/c1-21-13-9-15(20)17(16(10-13)22-2)14(19)8-5-11-3-6-12(18)7-4-11/h3-10,18,20H,1-2H3/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8212 kcal/mol

Physical Properties
Molecular Weight: 300.31 g/mol	logS: -3.34037	SlogP: 3.0111	Reactive groups: 1

Topological Properties
Globularity: 0.101427	Sterimol/B1: 2.9289	Sterimol/B2: 3.10001	Sterimol/B3: 5.57097
Sterimol/B4: 7.09425	Sterimol/L: 17.0054

Surface and Volume Properties
Accessible surface: 561.445	Positive charged surface: 370.892	Negative charged surface: 190.554	Volume: 284.125
Hydrophobic surface: 424.185	Hydrophilic surface: 137.26

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.