MMsINC Database Search


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MMsINC code: MMs00672161

Type: Neutral
Formula: C₂₁H₂₃NO₆

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C\C(=O)Nc1ccccc1C(OCC)=O

InChI:

InChI=1/C21H23NO6/c1-5-28-21(24)15-8-6-7-9-16(15)22-19(23)11-10-14-12-17(25-2)20(27-4)18(13-14)26-3/h6-13H,5H2,1-4H3,(H,22,23)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.625 kcal/mol

Physical Properties
Molecular Weight: 385.416 g/mol	logS: -4.72077	SlogP: 3.541	Reactive groups: 0

Topological Properties
Globularity: 0.0394965	Sterimol/B1: 2.38948	Sterimol/B2: 2.55359	Sterimol/B3: 5.14323
Sterimol/B4: 9.27148	Sterimol/L: 18.3535

Surface and Volume Properties
Accessible surface: 701.722	Positive charged surface: 510.043	Negative charged surface: 191.679	Volume: 369.5
Hydrophobic surface: 592.269	Hydrophilic surface: 109.453

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.