MMsINC Database Search


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MMsINC code: MMs01550094

Type: Neutral
Formula: C₂₀H₂₁NO₅

SMILES:

O1CCN(CC1)C(=O)COC(=O)c1cc(OCc2ccccc2)ccc1

InChI:

InChI=1/C20H21NO5/c22-19(21-9-11-24-12-10-21)15-26-20(23)17-7-4-8-18(13-17)25-14-16-5-2-1-3-6-16/h1-8,13H,9-12,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.768 kcal/mol

Physical Properties
Molecular Weight: 355.39 g/mol	logS: -3.94295	SlogP: 2.5476	Reactive groups: 0

Topological Properties
Globularity: 0.0252487	Sterimol/B1: 2.82111	Sterimol/B2: 3.60174	Sterimol/B3: 3.66991
Sterimol/B4: 6.90633	Sterimol/L: 21.3047

Surface and Volume Properties
Accessible surface: 651.757	Positive charged surface: 426.284	Negative charged surface: 225.473	Volume: 340.5
Hydrophobic surface: 555.504	Hydrophilic surface: 96.253

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.