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PUBCHEM-ZINC03644164

 MMsINC code: MMs03032394
Type: Neutral
Formula: C9H18NO4+
SMILES:   O(C(CC(O)=O)C[N+](C)(C)C)C(=O)C
InChI:   InChI=1/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=58.5034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.246 g/mol  logS: 0.34866  SlogP: 0.099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178744  Sterimol/B1: 2.08799  Sterimol/B2: 2.93966  Sterimol/B3: 3.68719
  Sterimol/B4: 7.01238  Sterimol/L: 11.3981 
 
 Surface and Volume Properties
  Accessible surface: 403.09  Positive charged surface: 315.129  Negative charged surface: 87.9612  Volume: 198.875
  Hydrophobic surface: 251.235  Hydrophilic surface: 151.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs03032395
PUBCHEM-ZINC03644164