MMsINC Database Search


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MMsINC code: MMs01468353

Type: Neutral
Formula: C₂₁H₂₅NO₆

SMILES:

O(C)c1cc(ccc1OC)CNC(=O)COC(=O)c1ccc(OC(C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.375 kcal/mol

Physical Properties
Molecular Weight: 387.432 g/mol	logS: -4.51264	SlogP: 3.2306	Reactive groups: 0

Topological Properties
Globularity: 0.0286554	Sterimol/B1: 3.17556	Sterimol/B2: 4.43978	Sterimol/B3: 4.64027
Sterimol/B4: 5.10061	Sterimol/L: 23.8034

Surface and Volume Properties
Accessible surface: 721.332	Positive charged surface: 511.378	Negative charged surface: 209.955	Volume: 374.75
Hydrophobic surface: 562.575	Hydrophilic surface: 158.757

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.