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MMsINC code: MMs01571915

Type: Neutral
Formula: C₂₄H₂₅NO₄

SMILES:

O(CC(O)CNCc1ccc(cc1)C(OC)=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C24H25NO4/c1-28-24(27)21-9-7-18(8-10-21)15-25-16-22(26)17-29-23-13-11-20(12-14-23)19-5-3-2-4-6-19/h2-14,22,25-26H,15-17H2,1H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.606 kcal/mol

Physical Properties
Molecular Weight: 391.467 g/mol	logS: -5.57567	SlogP: 3.9361	Reactive groups: 0

Topological Properties
Globularity: 0.0179867	Sterimol/B1: 2.92847	Sterimol/B2: 3.1725	Sterimol/B3: 4.41187
Sterimol/B4: 5.12511	Sterimol/L: 25.8938

Surface and Volume Properties
Accessible surface: 737.906	Positive charged surface: 456.549	Negative charged surface: 270.038	Volume: 391.25
Hydrophobic surface: 632.434	Hydrophilic surface: 105.472

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1

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Ions/Tautomers related molecules

MMs01571916
ENAMINE-ZINC04980047