MMsINC Database Search


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MMsINC code: MMs01565509

Type: Neutral
Formula: C₂₃H₁₉NO₄

SMILES:

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

InChI:

InChI=1/C23H19NO4/c1-16(25)24-20-14-8-13-19(15-20)23(27)28-22(18-11-6-3-7-12-18)21(26)17-9-4-2-5-10-17/h2-15,22H,1H3,(H,24,25)/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.197 kcal/mol

Physical Properties
Molecular Weight: 373.408 g/mol	logS: -5.84321	SlogP: 4.5215	Reactive groups: 0

Topological Properties
Globularity: 0.149532	Sterimol/B1: 2.35916	Sterimol/B2: 3.4952	Sterimol/B3: 7.29341
Sterimol/B4: 7.51633	Sterimol/L: 17.8391

Surface and Volume Properties
Accessible surface: 656.265	Positive charged surface: 354.432	Negative charged surface: 301.833	Volume: 360.25
Hydrophobic surface: 546.694	Hydrophilic surface: 109.571

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.