MMsINC Database Search


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MMsINC code: MMs02262723

Type: Neutral
Formula: C₁₇H₁₆O₅

SMILES:

O(C)c1cc(cc(OC)c1)\C=C(/C(O)=O)\c1ccc(O)cc1

InChI:

InChI=1/C17H16O5/c1-21-14-7-11(8-15(10-14)22-2)9-16(17(19)20)12-3-5-13(18)6-4-12/h3-10,18H,1-2H3,(H,19,20)/b16-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9706 kcal/mol

Physical Properties
Molecular Weight: 300.31 g/mol	logS: -3.3764	SlogP: 3.0346	Reactive groups: 0

Topological Properties
Globularity: 0.0705225	Sterimol/B1: 2.39954	Sterimol/B2: 3.91945	Sterimol/B3: 3.95079
Sterimol/B4: 7.05764	Sterimol/L: 16.1996

Surface and Volume Properties
Accessible surface: 550.298	Positive charged surface: 383.058	Negative charged surface: 167.24	Volume: 279.625
Hydrophobic surface: 409.2	Hydrophilic surface: 141.098

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02262724
NCID-ZINC01612319