MMsINC Database Search


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MMsINC code: MMs02220640

Type: Neutral
Formula: C₂₀H₁₈O₄

SMILES:

O(C(=O)\C=C\c1ccccc1-c1ccccc1\C=C\C(OC)=O)C

InChI:

InChI=1/C20H18O4/c1-23-19(21)13-11-15-7-3-5-9-17(15)18-10-6-4-8-16(18)12-14-20(22)24-2/h3-14H,1-2H3/b13-11+,14-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6244 kcal/mol

Physical Properties
Molecular Weight: 322.36 g/mol	logS: -5.58636	SlogP: 3.726	Reactive groups: 0

Topological Properties
Globularity: 0.494665	Sterimol/B1: 2.24328	Sterimol/B2: 3.64867	Sterimol/B3: 6.9768
Sterimol/B4: 9.42039	Sterimol/L: 11.6711

Surface and Volume Properties
Accessible surface: 594.591	Positive charged surface: 373.554	Negative charged surface: 219.985	Volume: 318.125
Hydrophobic surface: 510.414	Hydrophilic surface: 84.177

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.