MMsINC Database Search


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MMsINC code: MMs01465028

Type: Neutral
Formula: C₂₁H₂₃NO₅

SMILES:

O(CC(OCC(=O)NC(CC)C)=O)c1ccc(cc1)C(=O)c1ccccc1

InChI:

InChI=1/C21H23NO5/c1-3-15(2)22-19(23)13-27-20(24)14-26-18-11-9-17(10-12-18)21(25)16-7-5-4-6-8-16/h4-12,15H,3,13-14H2,1-2H3,(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.479 kcal/mol

Physical Properties
Molecular Weight: 369.417 g/mol	logS: -4.945	SlogP: 2.7543	Reactive groups: 1

Topological Properties
Globularity: 0.0246344	Sterimol/B1: 1.969	Sterimol/B2: 3.97371	Sterimol/B3: 4.3239
Sterimol/B4: 5.67902	Sterimol/L: 23.1186

Surface and Volume Properties
Accessible surface: 691.982	Positive charged surface: 420.761	Negative charged surface: 271.221	Volume: 360.5
Hydrophobic surface: 522.917	Hydrophilic surface: 169.065

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