MMsINC Database Search


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MMsINC code: MMs01086199

Type: Neutral
Formula: C₂₀H₁₈O₅

SMILES:

O1c2c(cccc2)C(O)=C(C(CC(=O)C)c2ccc(OC)cc2)C1=O

InChI:

InChI=1/C20H18O5/c1-12(21)11-16(13-7-9-14(24-2)10-8-13)18-19(22)15-5-3-4-6-17(15)25-20(18)23/h3-10,16,22H,11H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.79 kcal/mol

Physical Properties
Molecular Weight: 338.359 g/mol	logS: -4.42961	SlogP: 3.6462	Reactive groups: 1

Topological Properties
Globularity: 0.191649	Sterimol/B1: 2.38258	Sterimol/B2: 2.92251	Sterimol/B3: 5.44214
Sterimol/B4: 9.57769	Sterimol/L: 14.7348

Surface and Volume Properties
Accessible surface: 564.27	Positive charged surface: 363.156	Negative charged surface: 201.114	Volume: 315.75
Hydrophobic surface: 459.433	Hydrophilic surface: 104.837

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.