MMsINC Database Search


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MMsINC code: MMs01406488

Type: Neutral
Formula: C₂₃H₂₁NO₄

SMILES:

O(c1ccccc1C(OCC(=O)NC(C)c1ccccc1)=O)c1ccccc1

InChI:

InChI=1/C23H21NO4/c1-17(18-10-4-2-5-11-18)24-22(25)16-27-23(26)20-14-8-9-15-21(20)28-19-12-6-3-7-13-19/h2-15,17H,16H2,1H3,(H,24,25)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3867 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -5.817	SlogP: 4.6086	Reactive groups: 0

Topological Properties
Globularity: 0.0383156	Sterimol/B1: 2.20617	Sterimol/B2: 4.58409	Sterimol/B3: 5.21936
Sterimol/B4: 6.14314	Sterimol/L: 20.5236

Surface and Volume Properties
Accessible surface: 691.14	Positive charged surface: 400.782	Negative charged surface: 290.357	Volume: 367.875
Hydrophobic surface: 596.969	Hydrophilic surface: 94.171

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.