MMsINC Database Search


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MMsINC code: MMs01325293

Type: Neutral
Formula: C₂₂H₁₉NO₅

SMILES:

O(C(=O)c1c2c(ccc1)cccc2)CC(=O)NCc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C22H19NO5/c1-27-21(25)17-11-9-15(10-12-17)13-23-20(24)14-28-22(26)19-8-4-6-16-5-2-3-7-18(16)19/h2-12H,13-14H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4078 kcal/mol

Physical Properties
Molecular Weight: 377.396 g/mol	logS: -5.96669	SlogP: 3.366	Reactive groups: 0

Topological Properties
Globularity: 0.0205143	Sterimol/B1: 2.71149	Sterimol/B2: 3.71206	Sterimol/B3: 4.60605
Sterimol/B4: 6.33439	Sterimol/L: 22.5085

Surface and Volume Properties
Accessible surface: 682.241	Positive charged surface: 418.054	Negative charged surface: 253.726	Volume: 357.125
Hydrophobic surface: 554.94	Hydrophilic surface: 127.301

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.