MMsINC Database Search


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MMsINC code: MMs01359138

Type: Neutral
Formula: C₂₃H₂₁NO₄

SMILES:

O(c1ccc(cc1)C(OCC(=O)Nc1cccc(C)c1C)=O)c1ccccc1

InChI:

InChI=1/C23H21NO4/c1-16-7-6-10-21(17(16)2)24-22(25)15-27-23(26)18-11-13-20(14-12-18)28-19-8-4-3-5-9-19/h3-14H,15H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.335 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -6.18014	SlogP: 4.89124	Reactive groups: 0

Topological Properties
Globularity: 0.0249869	Sterimol/B1: 3.29819	Sterimol/B2: 4.42312	Sterimol/B3: 4.59393
Sterimol/B4: 5.1337	Sterimol/L: 21.9277

Surface and Volume Properties
Accessible surface: 678.558	Positive charged surface: 390.727	Negative charged surface: 287.831	Volume: 366
Hydrophobic surface: 602.929	Hydrophilic surface: 75.629

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

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: no related molecules available.