MMsINC Database Search


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MMsINC code: MMs01521745

Type: Neutral
Formula: C₂₂H₂₁NO₅

SMILES:

O(C(=O)c1cc2c(cc1)C(=O)N(CCCC)C2=O)c1ccc(cc1)C(=O)CC

InChI:

InChI=1/C22H21NO5/c1-3-5-12-23-20(25)17-11-8-15(13-18(17)21(23)26)22(27)28-16-9-6-14(7-10-16)19(24)4-2/h6-11,13H,3-5,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4135 kcal/mol

Physical Properties
Molecular Weight: 379.412 g/mol	logS: -5.60703	SlogP: 3.8946	Reactive groups: 0

Topological Properties
Globularity: 0.0246985	Sterimol/B1: 2.45076	Sterimol/B2: 2.87947	Sterimol/B3: 4.21973
Sterimol/B4: 6.09518	Sterimol/L: 23.4972

Surface and Volume Properties
Accessible surface: 681.159	Positive charged surface: 411.716	Negative charged surface: 269.442	Volume: 359.875
Hydrophobic surface: 496.262	Hydrophilic surface: 184.897

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.