MMsINC Database Search


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MMsINC code: MMs02064197

Type: Neutral
Formula: C₂₂H₁₈O₄

SMILES:

O1c2c(cc(OCC(C)=C)c(c2)C)C(=CC1=O)c1oc2c(c1)cccc2

InChI:

InChI=1/C22H18O4/c1-13(2)12-24-19-10-16-17(11-22(23)26-20(16)8-14(19)3)21-9-15-6-4-5-7-18(15)25-21/h4-11H,1,12H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.581 kcal/mol

Physical Properties
Molecular Weight: 346.382 g/mol	logS: -6.87077	SlogP: 4.86411	Reactive groups: 0

Topological Properties
Globularity: 0.0596076	Sterimol/B1: 3.51899	Sterimol/B2: 3.85466	Sterimol/B3: 6.90897
Sterimol/B4: 7.73665	Sterimol/L: 14.6425

Surface and Volume Properties
Accessible surface: 607.131	Positive charged surface: 338.848	Negative charged surface: 263.423	Volume: 334.875
Hydrophobic surface: 488.668	Hydrophilic surface: 118.463

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.