MMsINC Database Search


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MMsINC code: MMs02570202

Type: Neutral
Formula: C₂₃H₂₀O₄

SMILES:

O(c1cc(ccc1)COC(=O)\C=C\c1ccc(OC)cc1)c1ccccc1

InChI:

InChI=1/C23H20O4/c1-25-20-13-10-18(11-14-20)12-15-23(24)26-17-19-6-5-9-22(16-19)27-21-7-3-2-4-8-21/h2-16H,17H2,1H3/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.811 kcal/mol

Physical Properties
Molecular Weight: 360.409 g/mol	logS: -5.87342	SlogP: 5.5105	Reactive groups: 0

Topological Properties
Globularity: 0.0268375	Sterimol/B1: 2.3103	Sterimol/B2: 3.45393	Sterimol/B3: 4.18975
Sterimol/B4: 7.9487	Sterimol/L: 21.2323

Surface and Volume Properties
Accessible surface: 682.436	Positive charged surface: 401.145	Negative charged surface: 281.291	Volume: 359
Hydrophobic surface: 624.256	Hydrophilic surface: 58.18

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.