MMsINC Database Search


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MMsINC code: MMs02574754

Type: Neutral
Formula: C₂₁H₁₈O₄

SMILES:

O1c2c(cccc2)C(=O)C(OC(=O)C=C(C)C)=C1c1ccc(cc1)C

InChI:

InChI=1/C21H18O4/c1-13(2)12-18(22)25-21-19(23)16-6-4-5-7-17(16)24-20(21)15-10-8-14(3)9-11-15/h4-12H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.272 kcal/mol

Physical Properties
Molecular Weight: 334.371 g/mol	logS: -6.56163	SlogP: 4.44832	Reactive groups: 1

Topological Properties
Globularity: 0.102423	Sterimol/B1: 2.50232	Sterimol/B2: 3.58602	Sterimol/B3: 3.75039
Sterimol/B4: 9.89849	Sterimol/L: 14.7753

Surface and Volume Properties
Accessible surface: 600.291	Positive charged surface: 351.371	Negative charged surface: 248.92	Volume: 323.625
Hydrophobic surface: 548.776	Hydrophilic surface: 51.515

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.