MMsINC Database Search


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MMsINC code: MMs02267435

Type: Neutral
Formula: C₁₈H₁₆O₅

SMILES:

O(C)c1cc(ccc1C(OCc1ccccc1)=O)\C=C\C(O)=O

InChI:

InChI=1/C18H16O5/c1-22-16-11-13(8-10-17(19)20)7-9-15(16)18(21)23-12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,19,20)/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3168 kcal/mol

Physical Properties
Molecular Weight: 312.321 g/mol	logS: -4.06011	SlogP: 3.4164	Reactive groups: 0

Topological Properties
Globularity: 0.0385591	Sterimol/B1: 2.53352	Sterimol/B2: 3.61684	Sterimol/B3: 3.61777
Sterimol/B4: 9.62341	Sterimol/L: 17.1451

Surface and Volume Properties
Accessible surface: 588.069	Positive charged surface: 349.135	Negative charged surface: 238.934	Volume: 295.75
Hydrophobic surface: 445.405	Hydrophilic surface: 142.664

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02267436
NCID-ZINC01618777