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PUBCHEM-ZINC02042473

 MMsINC code: MMs02863567
Type: Ionized
Formula: C8H18NO3+
SMILES:   O(C(CC(OC)=O)C[NH+](C)C)C
InChI:   InChI=1/C8H17NO3/c1-9(2)6-7(11-3)5-8(10)12-4/h7H,5-6H2,1-4H3/p+1/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.8944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.236 g/mol  logS: 0.10323  SlogP: -1.291  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.175038  Sterimol/B1: 2.08437  Sterimol/B2: 2.65763  Sterimol/B3: 4.75634
  Sterimol/B4: 6.13036  Sterimol/L: 11.8091 
 
 Surface and Volume Properties
  Accessible surface: 403.697  Positive charged surface: 368.528  Negative charged surface: 35.1692  Volume: 190
  Hydrophobic surface: 318.328  Hydrophilic surface: 85.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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MMs02863566
PUBCHEM-ZINC02042473