MMsINC Database Search


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MMsINC code: MMs01467831

Type: Neutral
Formula: C₂₂H₂₃NO₅

SMILES:

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

InChI:

InChI=1/C22H23NO5/c1-3-7-15(2)23-19(24)14-28-22(27)18-12-10-17(11-13-18)21(26)20(25)16-8-5-4-6-9-16/h4-6,8-13,15H,3,7,14H2,1-2H3,(H,23,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7269 kcal/mol

Physical Properties
Molecular Weight: 381.428 g/mol	logS: -5.71475	SlogP: 3.2138	Reactive groups: 1

Topological Properties
Globularity: 0.042507	Sterimol/B1: 2.98545	Sterimol/B2: 5.1615	Sterimol/B3: 5.20716
Sterimol/B4: 5.33686	Sterimol/L: 20.5623

Surface and Volume Properties
Accessible surface: 699.853	Positive charged surface: 406.46	Negative charged surface: 293.393	Volume: 373.375
Hydrophobic surface: 518.378	Hydrophilic surface: 181.475

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.