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PUBCHEM-ZINC06067378

 MMsINC code: MMs03520315
Type: Neutral
Formula: C9H18NO4+
SMILES:   O1C(O)(C[N+](CC1CC(O)=O)(C)C)C
InChI:   InChI=1/C9H17NO4/c1-9(13)6-10(2,3)5-7(14-9)4-8(11)12/h7,13H,4-6H2,1-3H3/p+1/t7-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=65.7475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.246 g/mol  logS: 0.29208  SlogP: -0.3552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227408  Sterimol/B1: 2.16759  Sterimol/B2: 2.72794  Sterimol/B3: 4.17093
  Sterimol/B4: 6.26167  Sterimol/L: 11.7582 
 
 Surface and Volume Properties
  Accessible surface: 393.033  Positive charged surface: 307.763  Negative charged surface: 85.2701  Volume: 193.875
  Hydrophobic surface: 200.585  Hydrophilic surface: 192.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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


MMs03520316
PUBCHEM-ZINC06067378