MMsINC Database Search


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MMsINC code: MMs00147408

Type: Neutral
Formula: C₂₃H₁₉NO₄

SMILES:

O(C(=O)c1ccc(NC(=O)c2ccccc2)cc1)C(C(=O)c1ccccc1)C

InChI:

InChI=1/C23H19NO4/c1-16(21(25)17-8-4-2-5-9-17)28-23(27)19-12-14-20(15-13-19)24-22(26)18-10-6-3-7-11-18/h2-16H,1H3,(H,24,26)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.947 kcal/mol

Physical Properties
Molecular Weight: 373.408 g/mol	logS: -6.16306	SlogP: 4.3671	Reactive groups: 0

Topological Properties
Globularity: 0.0300933	Sterimol/B1: 2.063	Sterimol/B2: 3.54328	Sterimol/B3: 4.55144
Sterimol/B4: 5.43995	Sterimol/L: 22.7436

Surface and Volume Properties
Accessible surface: 670.564	Positive charged surface: 349.47	Negative charged surface: 321.094	Volume: 360.375
Hydrophobic surface: 549.864	Hydrophilic surface: 120.7

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.