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NCID-ZINC04962022

 MMsINC code: MMs02418678
Type: Ionized
Formula: C12H22NO5+
SMILES:   OC1C(C(OC)=O)C([NH+](C)C(C)C1C(OC)=O)C
InChI:   InChI=1/C12H21NO5/c1-6-8(11(15)17-4)10(14)9(12(16)18-5)7(2)13(6)3/h6-10,14H,1-5H3/p+1/t6-,7+,8+,9-,10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.2504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.31 g/mol  logS: -0.39406  SlogP: -1.769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135806  Sterimol/B1: 2.27092  Sterimol/B2: 3.77058  Sterimol/B3: 4.27868
  Sterimol/B4: 5.65664  Sterimol/L: 14.1652 
 
 Surface and Volume Properties
  Accessible surface: 467.212  Positive charged surface: 374.207  Negative charged surface: 93.0055  Volume: 254
  Hydrophobic surface: 323.015  Hydrophilic surface: 144.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs02418677
NCID-ZINC04962022