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MMsINC code: MMs02529869

Type: Ionized
Formula: C₂₁H₂₅N₂O₅-

SMILES:

O(C(=O)C1CCN(CC1)C(=O)Cc1c2c(n(CC)c1C(=O)[O-])cccc2)CC

InChI:

InChI=1/C21H26N2O5/c1-3-23-17-8-6-5-7-15(17)16(19(23)20(25)26)13-18(24)22-11-9-14(10-12-22)21(27)28-4-2/h5-8,14H,3-4,9-13H2,1-2H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9667 kcal/mol

Physical Properties
Molecular Weight: 385.44 g/mol	logS: -3.42462	SlogP: 1.63527	Reactive groups: 0

Topological Properties
Globularity: 0.061643	Sterimol/B1: 2.90786	Sterimol/B2: 3.88011	Sterimol/B3: 5.56103
Sterimol/B4: 7.15375	Sterimol/L: 19.7744

Surface and Volume Properties
Accessible surface: 664.447	Positive charged surface: 437.487	Negative charged surface: 223.225	Volume: 371
Hydrophobic surface: 493.836	Hydrophilic surface: 170.611

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs02529868
NIH-ZINC04057553