MMsINC Database Search


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MMsINC code: MMs03710062

Type: Neutral
Formula: C₂₂H₂₀O₄

SMILES:

O(C)c1ccc(cc1COCc1cc2c(cc1)cccc2)\C=C\C(O)=O

InChI:

InChI=1/C22H20O4/c1-25-21-10-7-16(8-11-22(23)24)12-20(21)15-26-14-17-6-9-18-4-2-3-5-19(18)13-17/h2-13H,14-15H2,1H3,(H,23,24)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3219 kcal/mol

Physical Properties
Molecular Weight: 348.398 g/mol	logS: -5.67246	SlogP: 5.1958	Reactive groups: 0

Topological Properties
Globularity: 0.0669123	Sterimol/B1: 2.57343	Sterimol/B2: 3.90035	Sterimol/B3: 4.60655
Sterimol/B4: 11.2901	Sterimol/L: 16.1444

Surface and Volume Properties
Accessible surface: 660.284	Positive charged surface: 393.999	Negative charged surface: 255.214	Volume: 343.25
Hydrophobic surface: 539.702	Hydrophilic surface: 120.582

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03710063
PUBCHEM-ZINC06406362