MMsINC Database Search


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MMsINC code: MMs01707852

Type: Neutral
Formula: C₂₁H₂₅NO₆

SMILES:

O1c2c(OCC1CN(C(=O)Cc1cc(OC)c(OC)c(OC)c1)C)cccc2

InChI:

InChI=1/C21H25NO6/c1-22(12-15-13-27-16-7-5-6-8-17(16)28-15)20(23)11-14-9-18(24-2)21(26-4)19(10-14)25-3/h5-10,15H,11-13H2,1-4H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.793 kcal/mol

Physical Properties
Molecular Weight: 387.432 g/mol	logS: -3.68157	SlogP: 2.55327	Reactive groups: 0

Topological Properties
Globularity: 0.0791445	Sterimol/B1: 2.0954	Sterimol/B2: 2.76626	Sterimol/B3: 6.22408
Sterimol/B4: 8.30469	Sterimol/L: 18.3246

Surface and Volume Properties
Accessible surface: 686.887	Positive charged surface: 548.798	Negative charged surface: 138.089	Volume: 371.75
Hydrophobic surface: 634.833	Hydrophilic surface: 52.054

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.