MMsINC Database Search


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MMsINC code: MMs03719835

Type: Ionized
Formula: C₂₀H₂₁O₄-

SMILES:

O(Cc1cc(ccc1OC)\C=C\C(=O)[O-])c1cc(cc(C)c1C)C

InChI:

InChI=1/C20H22O4/c1-13-9-14(2)15(3)19(10-13)24-12-17-11-16(6-8-20(21)22)5-7-18(17)23-4/h5-11H,12H2,1-4H3,(H,21,22)/p-1/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9458 kcal/mol

Physical Properties
Molecular Weight: 325.384 g/mol	logS: -5.09752	SlogP: 3.22896	Reactive groups: 0

Topological Properties
Globularity: 0.0169682	Sterimol/B1: 2.51504	Sterimol/B2: 2.61036	Sterimol/B3: 4.52416
Sterimol/B4: 8.59393	Sterimol/L: 15.9595

Surface and Volume Properties
Accessible surface: 621.963	Positive charged surface: 378.544	Negative charged surface: 243.419	Volume: 329.125
Hydrophobic surface: 508.682	Hydrophilic surface: 113.281

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03719834
PUBCHEM-ZINC06418593