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MMsINC code: MMs02165168

Type: Neutral
Formula: C₂₁H₂₃NO₅

SMILES:

O1CCN(CC1)c1ccccc1OC(=O)CC(CC(O)=O)c1ccccc1

InChI:

InChI=1/C21H23NO5/c23-20(24)14-17(16-6-2-1-3-7-16)15-21(25)27-19-9-5-4-8-18(19)22-10-12-26-13-11-22/h1-9,17H,10-15H2,(H,23,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.348 kcal/mol

Physical Properties
Molecular Weight: 369.417 g/mol	logS: -3.41354	SlogP: 3.0772	Reactive groups: 0

Topological Properties
Globularity: 0.206438	Sterimol/B1: 2.67355	Sterimol/B2: 3.04715	Sterimol/B3: 6.52804
Sterimol/B4: 8.52246	Sterimol/L: 13.7632

Surface and Volume Properties
Accessible surface: 643.502	Positive charged surface: 435.765	Negative charged surface: 207.737	Volume: 351
Hydrophobic surface: 519.184	Hydrophilic surface: 124.318

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02165169
MAYBRIDGE-ZINC04307744