MMsINC Database Search


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MMsINC code: MMs01547679

Type: Neutral
Formula: C₂₄H₂₇NO₄

SMILES:

O(C(=O)c1ccc(cc1)C(=O)c1ccccc1)C(C(=O)N1C(CCCC1C)C)C

InChI:

InChI=1/C24H27NO4/c1-16-8-7-9-17(2)25(16)23(27)18(3)29-24(28)21-14-12-20(13-15-21)22(26)19-10-5-4-6-11-19/h4-6,10-18H,7-9H2,1-3H3/t16-,17+,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=244.045 kcal/mol

Physical Properties
Molecular Weight: 393.483 g/mol	logS: -5.64178	SlogP: 4.2524	Reactive groups: 0

Topological Properties
Globularity: 0.0376437	Sterimol/B1: 2.46953	Sterimol/B2: 3.02174	Sterimol/B3: 4.32168
Sterimol/B4: 8.06342	Sterimol/L: 20.025

Surface and Volume Properties
Accessible surface: 675.223	Positive charged surface: 413.478	Negative charged surface: 261.745	Volume: 385.75
Hydrophobic surface: 548.471	Hydrophilic surface: 126.752

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.