MMsINC Database Search


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MMsINC code: MMs03240073

Type: Neutral
Formula: C₂₃H₂₇NO₅

SMILES:

O(C(=O)C(C(NC(=O)c1ccccc1)Cc1ccccc1)(C(OCC)=O)C)CC

InChI:

InChI=1/C23H27NO5/c1-4-28-21(26)23(3,22(27)29-5-2)19(16-17-12-8-6-9-13-17)24-20(25)18-14-10-7-11-15-18/h6-15,19H,4-5,16H2,1-3H3,(H,24,25)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0844 kcal/mol

Physical Properties
Molecular Weight: 397.471 g/mol	logS: -4.78939	SlogP: 3.16017	Reactive groups: 0

Topological Properties
Globularity: 0.20573	Sterimol/B1: 1.969	Sterimol/B2: 2.52708	Sterimol/B3: 7.23916
Sterimol/B4: 9.23862	Sterimol/L: 16.5528

Surface and Volume Properties
Accessible surface: 683.236	Positive charged surface: 431.47	Negative charged surface: 251.766	Volume: 391.875
Hydrophobic surface: 576.007	Hydrophilic surface: 107.229

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.