MMsINC Database Search


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MMsINC code: MMs01327604

Type: Neutral
Formula: C₂₃H₁₉NO₄

SMILES:

O(C(=O)CNC(=O)c1ccc(cc1)-c1ccccc1)CC(=O)c1ccccc1

InChI:

InChI=1/C23H19NO4/c25-21(19-9-5-2-6-10-19)16-28-22(26)15-24-23(27)20-13-11-18(12-14-20)17-7-3-1-4-8-17/h1-14H,15-16H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.468 kcal/mol

Physical Properties
Molecular Weight: 373.408 g/mol	logS: -6.46481	SlogP: 3.5095	Reactive groups: 1

Topological Properties
Globularity: 0.00174992	Sterimol/B1: 2.37533	Sterimol/B2: 2.37563	Sterimol/B3: 3.32886
Sterimol/B4: 6.74966	Sterimol/L: 23.2891

Surface and Volume Properties
Accessible surface: 678.299	Positive charged surface: 343.676	Negative charged surface: 323.552	Volume: 359.375
Hydrophobic surface: 553.918	Hydrophilic surface: 124.381

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