MMsINC Database Search


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MMsINC code: MMs02392915

Type: Neutral
Formula: C₁₇H₁₆O₄

SMILES:

O(C)c1cc(ccc1OC)/C(=C/c1ccccc1)/C(O)=O

InChI:

InChI=1/C17H16O4/c1-20-15-9-8-13(11-16(15)21-2)14(17(18)19)10-12-6-4-3-5-7-12/h3-11H,1-2H3,(H,18,19)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.739 kcal/mol

Physical Properties
Molecular Weight: 284.311 g/mol	logS: -3.73835	SlogP: 3.329	Reactive groups: 0

Topological Properties
Globularity: 0.292754	Sterimol/B1: 2.15536	Sterimol/B2: 2.51833	Sterimol/B3: 5.50025
Sterimol/B4: 8.9502	Sterimol/L: 11.9328

Surface and Volume Properties
Accessible surface: 510.68	Positive charged surface: 351.267	Negative charged surface: 159.413	Volume: 273.875
Hydrophobic surface: 404.941	Hydrophilic surface: 105.739

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

MMs02392916
NCID-ZINC04683285