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MMsINC code: MMs02494541

Type: Neutral
Formula: C₂₄H₃₃NO₄

SMILES:

O(CC)c1ccc(cc1)CC(N(CCCCOC(=O)c1ccc(O)cc1)CC)C

InChI:

InChI=1/C24H33NO4/c1-4-25(19(3)18-20-8-14-23(15-9-20)28-5-2)16-6-7-17-29-24(27)21-10-12-22(26)13-11-21/h8-15,19,26H,4-7,16-18H2,1-3H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.53 kcal/mol

Physical Properties
Molecular Weight: 399.531 g/mol	logS: -4.56747	SlogP: 4.68097	Reactive groups: 0

Topological Properties
Globularity: 0.0747482	Sterimol/B1: 2.26831	Sterimol/B2: 2.42096	Sterimol/B3: 5.73584
Sterimol/B4: 11.577	Sterimol/L: 18.8868

Surface and Volume Properties
Accessible surface: 746.721	Positive charged surface: 505.963	Negative charged surface: 240.758	Volume: 416.875
Hydrophobic surface: 589.085	Hydrophilic surface: 157.636

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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs02494542
NCID-ZINC05758245