MMsINC Database Search


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MMsINC code: MMs01452106

Type: Neutral
Formula: C₂₁H₂₅NO₈

SMILES:

O(C)c1c(OC)cc(cc1OC)CC(OCC(=O)Nc1cc(OC)ccc1OC)=O

InChI:

InChI=1/C21H25NO8/c1-25-14-6-7-16(26-2)15(11-14)22-19(23)12-30-20(24)10-13-8-17(27-3)21(29-5)18(9-13)28-4/h6-9,11H,10,12H2,1-5H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.408 kcal/mol

Physical Properties
Molecular Weight: 419.43 g/mol	logS: -4.07641	SlogP: 2.45397	Reactive groups: 1

Topological Properties
Globularity: 0.0533692	Sterimol/B1: 2.41653	Sterimol/B2: 2.44248	Sterimol/B3: 5.90492
Sterimol/B4: 8.11502	Sterimol/L: 20.9243

Surface and Volume Properties
Accessible surface: 742.951	Positive charged surface: 613.623	Negative charged surface: 129.328	Volume: 388.625
Hydrophobic surface: 628.761	Hydrophilic surface: 114.19

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	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.