MMsINC Database Search


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MMsINC code: MMs02090536

Type: Neutral
Formula: C₂₁H₂₄N₂O₅

SMILES:

OC1CCN(CC1)C(=O)C(=O)c1[nH]c(C)c(C(OCC)=O)c1-c1ccccc1

InChI:

InChI=1/C21H24N2O5/c1-3-28-21(27)16-13(2)22-18(17(16)14-7-5-4-6-8-14)19(25)20(26)23-11-9-15(24)10-12-23/h4-8,15,22,24H,3,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0993 kcal/mol

Physical Properties
Molecular Weight: 384.432 g/mol	logS: -4.15106	SlogP: 2.33282	Reactive groups: 0

Topological Properties
Globularity: 0.170697	Sterimol/B1: 2.53815	Sterimol/B2: 2.54236	Sterimol/B3: 5.89321
Sterimol/B4: 8.93342	Sterimol/L: 15.5171

Surface and Volume Properties
Accessible surface: 653.775	Positive charged surface: 428.185	Negative charged surface: 225.59	Volume: 367.5
Hydrophobic surface: 487.384	Hydrophilic surface: 166.391

Pharmacophoric Properties
Hydrogen bond donors: 2	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.