MMsINC Database Search


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MMsINC code: MMs01657027

Type: Neutral
Formula: C₂₄H₂₉NO₄

SMILES:

O(C(C)C)c1ccccc1\C=C\C(=O)c1ccc(OCC(=O)N(CC)CC)cc1

InChI:

InChI=1/C24H29NO4/c1-5-25(6-2)24(27)17-28-21-14-11-19(12-15-21)22(26)16-13-20-9-7-8-10-23(20)29-18(3)4/h7-16,18H,5-6,17H2,1-4H3/b16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.925 kcal/mol

Physical Properties
Molecular Weight: 395.499 g/mol	logS: -5.43969	SlogP: 4.6171	Reactive groups: 1

Topological Properties
Globularity: 0.0185775	Sterimol/B1: 2.02937	Sterimol/B2: 3.43514	Sterimol/B3: 4.82222
Sterimol/B4: 7.6098	Sterimol/L: 22.5877

Surface and Volume Properties
Accessible surface: 733.339	Positive charged surface: 448.595	Negative charged surface: 284.744	Volume: 407.5
Hydrophobic surface: 576.486	Hydrophilic surface: 156.853

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.