MMsINC Database Search


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MMsINC code: MMs00958202

Type: Neutral
Formula: C₂₃H₃₁NO₄

SMILES:

O1c2c(OCC1CNc1c(OCCCC)cccc1OCCCC)cccc2

InChI:

InChI=1/C23H31NO4/c1-3-5-14-25-21-12-9-13-22(26-15-6-4-2)23(21)24-16-18-17-27-19-10-7-8-11-20(19)28-18/h7-13,18,24H,3-6,14-17H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.767 kcal/mol

Physical Properties
Molecular Weight: 385.504 g/mol	logS: -5.41444	SlogP: 5.2963	Reactive groups: 0

Topological Properties
Globularity: 0.0280897	Sterimol/B1: 2.73705	Sterimol/B2: 3.64116	Sterimol/B3: 4.44562
Sterimol/B4: 11.2476	Sterimol/L: 19.2378

Surface and Volume Properties
Accessible surface: 738.453	Positive charged surface: 533.462	Negative charged surface: 204.992	Volume: 396.875
Hydrophobic surface: 661.682	Hydrophilic surface: 76.771

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.