MMsINC Database Search


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MMsINC code: MMs00563394

Type: Neutral
Formula: C₂₁H₂₃NO₅

SMILES:

O(C)c1ccc(cc1)Cn1c2c(cc(O)cc2)c(C(OCCOC)=O)c1C

InChI:

InChI=1/C21H23NO5/c1-14-20(21(24)27-11-10-25-2)18-12-16(23)6-9-19(18)22(14)13-15-4-7-17(26-3)8-5-15/h4-9,12,23H,10-11,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7885 kcal/mol

Physical Properties
Molecular Weight: 369.417 g/mol	logS: -3.86288	SlogP: 3.78182	Reactive groups: 0

Topological Properties
Globularity: 0.192038	Sterimol/B1: 2.21688	Sterimol/B2: 5.98652	Sterimol/B3: 6.75588
Sterimol/B4: 7.47641	Sterimol/L: 14.1233

Surface and Volume Properties
Accessible surface: 664.526	Positive charged surface: 458.597	Negative charged surface: 200.393	Volume: 359
Hydrophobic surface: 550.068	Hydrophilic surface: 114.458

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.