MMsINC Database Search


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MMsINC code: MMs00684054

Type: Neutral
Formula: C₂₁H₂₇NO₅

SMILES:

O(CC)c1c(OCC)cc(cc1OCC)C(=O)NCc1ccccc1OC

InChI:

InChI=1/C21H27NO5/c1-5-25-18-12-16(13-19(26-6-2)20(18)27-7-3)21(23)22-14-15-10-8-9-11-17(15)24-4/h8-13H,5-7,14H2,1-4H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5197 kcal/mol

Physical Properties
Molecular Weight: 373.449 g/mol	logS: -4.48206	SlogP: 4.0877	Reactive groups: 0

Topological Properties
Globularity: 0.096002	Sterimol/B1: 2.57037	Sterimol/B2: 4.20074	Sterimol/B3: 5.33072
Sterimol/B4: 9.88212	Sterimol/L: 16.8717

Surface and Volume Properties
Accessible surface: 712.216	Positive charged surface: 514.889	Negative charged surface: 197.327	Volume: 373.25
Hydrophobic surface: 584.943	Hydrophilic surface: 127.273

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.