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MMsINC code: MMs02178738

Type: Neutral
Formula: C₂₄H₃₁NO₄

SMILES:

O(C(=O)C(Cc1ccccc1)CNCC(Cc1ccccc1)C(OCC)=O)CC

InChI:

InChI=1/C24H31NO4/c1-3-28-23(26)21(15-19-11-7-5-8-12-19)17-25-18-22(24(27)29-4-2)16-20-13-9-6-10-14-20/h5-14,21-22,25H,3-4,15-18H2,1-2H3/t21-,22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7622 kcal/mol

Physical Properties
Molecular Weight: 397.515 g/mol	logS: -3.99994	SlogP: 3.41994	Reactive groups: 0

Topological Properties
Globularity: 0.0773906	Sterimol/B1: 2.47828	Sterimol/B2: 2.80701	Sterimol/B3: 4.64872
Sterimol/B4: 10.0919	Sterimol/L: 16.8316

Surface and Volume Properties
Accessible surface: 701.443	Positive charged surface: 458.643	Negative charged surface: 242.801	Volume: 412.25
Hydrophobic surface: 611.807	Hydrophilic surface: 89.636

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02178739
MDPI-ZINC03845416