MMsINC Database Search


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MMsINC code: MMs02328417

Type: Neutral
Formula: C₂₁H₂₀O₅

SMILES:

O(C)c1c2c(cc3c(c2)cccc3)c(OC)cc1C(=O)CCC(OC)=O

InChI:

InChI=1/C21H20O5/c1-24-19-12-17(18(22)8-9-20(23)25-2)21(26-3)16-11-14-7-5-4-6-13(14)10-15(16)19/h4-7,10-12H,8-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.518 kcal/mol

Physical Properties
Molecular Weight: 352.386 g/mol	logS: -5.71832	SlogP: 4.1461	Reactive groups: 1

Topological Properties
Globularity: 0.0144357	Sterimol/B1: 2.55269	Sterimol/B2: 2.57688	Sterimol/B3: 2.95366
Sterimol/B4: 9.53438	Sterimol/L: 19.561

Surface and Volume Properties
Accessible surface: 614.09	Positive charged surface: 427.695	Negative charged surface: 165.067	Volume: 338
Hydrophobic surface: 541.3	Hydrophilic surface: 72.79

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.