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NCID-ZINC04962023

 MMsINC code: MMs02418680
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-/m0/s1

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Potential Energy
Epot(MMFF94)=16.4633 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: 0.14557  Sterimol/B1: 3.16756  Sterimol/B2: 3.63523  Sterimol/B3: 3.82738
  Sterimol/B4: 7.41252  Sterimol/L: 11.964 
 
 Surface and Volume Properties
  Accessible surface: 473.851  Positive charged surface: 384.461  Negative charged surface: 89.39  Volume: 255.125
  Hydrophobic surface: 339.014  Hydrophilic surface: 134.837
 
 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:


MMs02418679
NCID-ZINC04962023