MMsINC Database Search


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MMsINC code: MMs02091848

Type: Neutral
Formula: C₁₇H₁₆O₅

SMILES:

O(C)c1cc(ccc1OC)\C=C\C(=O)c1ccc(O)cc1O

InChI:

InChI=1/C17H16O5/c1-21-16-8-4-11(9-17(16)22-2)3-7-14(19)13-6-5-12(18)10-15(13)20/h3-10,18,20H,1-2H3/b7-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.388 kcal/mol

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

Topological Properties
Globularity: 0.00663575	Sterimol/B1: 1.969	Sterimol/B2: 2.38498	Sterimol/B3: 2.54684
Sterimol/B4: 7.57179	Sterimol/L: 16.3698

Surface and Volume Properties
Accessible surface: 559.895	Positive charged surface: 370.74	Negative charged surface: 189.154	Volume: 283.625
Hydrophobic surface: 418.673	Hydrophilic surface: 141.222

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.