MMsINC Database Search


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MMsINC code: MMs02820638

Type: Neutral
Formula: C₂₁H₂₄O₅

SMILES:

O(CC)c1cc(ccc1OCC)\C=C\C(Oc1ccccc1OCC)=O

InChI:

InChI=1/C21H24O5/c1-4-23-17-9-7-8-10-19(17)26-21(22)14-12-16-11-13-18(24-5-2)20(15-16)25-6-3/h7-15H,4-6H2,1-3H3/b14-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.717 kcal/mol

Physical Properties
Molecular Weight: 356.418 g/mol	logS: -5.13753	SlogP: 4.5015	Reactive groups: 0

Topological Properties
Globularity: 0.106567	Sterimol/B1: 2.37308	Sterimol/B2: 4.86375	Sterimol/B3: 6.80258
Sterimol/B4: 8.51622	Sterimol/L: 18.8431

Surface and Volume Properties
Accessible surface: 696.175	Positive charged surface: 458.602	Negative charged surface: 237.573	Volume: 358.125
Hydrophobic surface: 579.979	Hydrophilic surface: 116.196

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.