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NCID-ZINC04783621

 MMsINC code: MMs02406041
Type: Ionized
Formula: C12H24N3O6+
SMILES:   O(CCO)C(=O)N1CC[NH+](CC1)CCNC(OCCO)=O
InChI:   InChI=1/C12H23N3O6/c16-7-9-20-11(18)13-1-2-14-3-5-15(6-4-14)12(19)21-10-8-17/h16-17H,1-10H2,(H,13,18)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.7542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.339 g/mol  logS: 0.39941  SlogP: -2.9657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281582  Sterimol/B1: 2.66413  Sterimol/B2: 2.72891  Sterimol/B3: 3.89988
  Sterimol/B4: 5.99528  Sterimol/L: 19.7398 
 
 Surface and Volume Properties
  Accessible surface: 583.505  Positive charged surface: 481.504  Negative charged surface: 102  Volume: 289
  Hydrophobic surface: 371.783  Hydrophilic surface: 211.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs02406040
NCID-ZINC04783621