MMsINC Database Search


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MMsINC code: MMs01369929

Type: Neutral
Formula: C₂₄H₂₃NO₄

SMILES:

O(c1ccc(cc1)C(OC(C(=O)Nc1ccc(cc1)CC)C)=O)c1ccccc1

InChI:

InChI=1/C24H23NO4/c1-3-18-9-13-20(14-10-18)25-23(26)17(2)28-24(27)19-11-15-22(16-12-19)29-21-7-5-4-6-8-21/h4-17H,3H2,1-2H3,(H,25,26)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.045 kcal/mol

Physical Properties
Molecular Weight: 389.451 g/mol	logS: -6.8621	SlogP: 5.22527	Reactive groups: 0

Topological Properties
Globularity: 0.0304973	Sterimol/B1: 2.31726	Sterimol/B2: 2.98982	Sterimol/B3: 4.54997
Sterimol/B4: 8.70858	Sterimol/L: 21.3098

Surface and Volume Properties
Accessible surface: 720.737	Positive charged surface: 417.177	Negative charged surface: 303.56	Volume: 385.5
Hydrophobic surface: 610.059	Hydrophilic surface: 110.678

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.