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PUBCHEM-ZINC02042471

 MMsINC code: MMs02863565
Type: Ionized
Formula: C8H18NO3+
SMILES:   O(C(=O)CC(O)C[NH+](C)C)CC
InChI:   InChI=1/C8H17NO3/c1-4-12-8(11)5-7(10)6-9(2)3/h7,10H,4-6H2,1-3H3/p+1/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=8.70408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.236 g/mol  logS: 0.1212  SlogP: -1.555  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.063344  Sterimol/B1: 2.81052  Sterimol/B2: 2.8272  Sterimol/B3: 3.51268
  Sterimol/B4: 3.65232  Sterimol/L: 14.2604 
 
 Surface and Volume Properties
  Accessible surface: 415.214  Positive charged surface: 352.138  Negative charged surface: 63.0759  Volume: 185.125
  Hydrophobic surface: 280.257  Hydrophilic surface: 134.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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MMs02863564
PUBCHEM-ZINC02042471