MMsINC Database Search


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MMsINC code: MMs02597391

Type: Neutral
Formula: C₂₃H₂₉NO₄

SMILES:

O(CC(OCCCC)=O)c1ccc(cc1)C(=O)Nc1ccc(cc1)CCCC

InChI:

InChI=1/C23H29NO4/c1-3-5-7-18-8-12-20(13-9-18)24-23(26)19-10-14-21(15-11-19)28-17-22(25)27-16-6-4-2/h8-15H,3-7,16-17H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5976 kcal/mol

Physical Properties
Molecular Weight: 383.488 g/mol	logS: -6.8772	SlogP: 5.00357	Reactive groups: 1

Topological Properties
Globularity: 0.0111459	Sterimol/B1: 2.41855	Sterimol/B2: 4.25557	Sterimol/B3: 4.61287
Sterimol/B4: 4.87934	Sterimol/L: 27.6288

Surface and Volume Properties
Accessible surface: 764.43	Positive charged surface: 508.346	Negative charged surface: 256.084	Volume: 395
Hydrophobic surface: 627.704	Hydrophilic surface: 136.726

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.