MMsINC Database Search


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MMsINC code: MMs01548645

Type: Neutral
Formula: C₂₁H₂₃NO₅

SMILES:

O1c2cc(OCC(=O)c3cc(n(CCCOC)c3C)C)ccc2C=CC1=O

InChI:

InChI=1/C21H23NO5/c1-14-11-18(15(2)22(14)9-4-10-25-3)19(23)13-26-17-7-5-16-6-8-21(24)27-20(16)12-17/h5-8,11-12H,4,9-10,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1193 kcal/mol

Physical Properties
Molecular Weight: 369.417 g/mol	logS: -4.22905	SlogP: 3.60174	Reactive groups: 0

Topological Properties
Globularity: 0.0224416	Sterimol/B1: 2.2417	Sterimol/B2: 2.87685	Sterimol/B3: 4.51781
Sterimol/B4: 7.09566	Sterimol/L: 22.0662

Surface and Volume Properties
Accessible surface: 665.97	Positive charged surface: 430.117	Negative charged surface: 235.853	Volume: 359.875
Hydrophobic surface: 547.147	Hydrophilic surface: 118.823

Pharmacophoric Properties
Hydrogen bond donors: 0	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.