MMsINC Database Search


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MMsINC code: MMs01685300

Type: Neutral
Formula: C₂₃H₂₁NO₄

SMILES:

O(c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(OC)=O)c1ccccc1

InChI:

InChI=1/C23H21NO4/c1-27-23(26)21(15-17-9-4-2-5-10-17)24-22(25)18-11-8-14-20(16-18)28-19-12-6-3-7-13-19/h2-14,16,21H,15H2,1H3,(H,24,25)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.938 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -5.55126	SlogP: 3.99297	Reactive groups: 0

Topological Properties
Globularity: 0.0910112	Sterimol/B1: 2.17074	Sterimol/B2: 4.27722	Sterimol/B3: 4.52077
Sterimol/B4: 10.5964	Sterimol/L: 16.5789

Surface and Volume Properties
Accessible surface: 665.337	Positive charged surface: 393.368	Negative charged surface: 271.969	Volume: 367.875
Hydrophobic surface: 604.88	Hydrophilic surface: 60.457

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.