MMsINC Database Search


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MMsINC code: MMs00696372

Type: Neutral
Formula: C₂₄H₂₂O₄

SMILES:

O(CC)c1ccc(cc1OC)\C=C\C(Oc1ccc(cc1)-c1ccccc1)=O

InChI:

InChI=1/C24H22O4/c1-3-27-22-15-9-18(17-23(22)26-2)10-16-24(25)28-21-13-11-20(12-14-21)19-7-5-4-6-8-19/h4-17H,3H2,1-2H3/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.322 kcal/mol

Physical Properties
Molecular Weight: 374.436 g/mol	logS: -6.85911	SlogP: 5.3797	Reactive groups: 0

Topological Properties
Globularity: 0.0249831	Sterimol/B1: 2.51238	Sterimol/B2: 3.58699	Sterimol/B3: 3.74981
Sterimol/B4: 7.46394	Sterimol/L: 23.322

Surface and Volume Properties
Accessible surface: 699.714	Positive charged surface: 413.689	Negative charged surface: 274.855	Volume: 374.625
Hydrophobic surface: 625.832	Hydrophilic surface: 73.882

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.