MMsINC Database Search


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MMsINC code: MMs02379258

Type: Neutral
Formula: C₂₃H₂₁NO₄

SMILES:

O1C(OCC1COC(=O)Nc1ccccc1)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H21NO4/c25-22(24-20-14-8-3-9-15-20)26-16-21-17-27-23(28-21,18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-15,21H,16-17H2,(H,24,25)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4155 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -5.68967	SlogP: 4.8633	Reactive groups: 0

Topological Properties
Globularity: 0.117992	Sterimol/B1: 2.41112	Sterimol/B2: 3.37077	Sterimol/B3: 5.84214
Sterimol/B4: 9.28541	Sterimol/L: 17.8939

Surface and Volume Properties
Accessible surface: 668.524	Positive charged surface: 409.728	Negative charged surface: 258.797	Volume: 365.375
Hydrophobic surface: 606.51	Hydrophilic surface: 62.014

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.