MMsINC Database Search


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MMsINC code: MMs01696155

Type: Neutral
Formula: C₂₁H₂₃NO₄

SMILES:

O(c1ccccc1C(OC(C(=O)NC1CCCC1)C)=O)c1ccccc1

InChI:

InChI=1/C21H23NO4/c1-15(20(23)22-16-9-5-6-10-16)25-21(24)18-13-7-8-14-19(18)26-17-11-3-2-4-12-17/h2-4,7-8,11-16H,5-6,9-10H2,1H3,(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0676 kcal/mol

Physical Properties
Molecular Weight: 353.418 g/mol	logS: -5.00502	SlogP: 4.083	Reactive groups: 0

Topological Properties
Globularity: 0.0524526	Sterimol/B1: 1.969	Sterimol/B2: 3.64269	Sterimol/B3: 5.85431
Sterimol/B4: 6.37689	Sterimol/L: 19.4144

Surface and Volume Properties
Accessible surface: 653.274	Positive charged surface: 411.528	Negative charged surface: 241.746	Volume: 350.375
Hydrophobic surface: 567.645	Hydrophilic surface: 85.629

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.