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PUBCHEM-ZINC06158132

 MMsINC code: MMs03569146
Type: Ionized
Formula: C11H21NO5
SMILES:   O1CC(O)C(O)C([O-])C1(O)C[NH+]1CCCCC1
InChI:   InChI=1/C11H20NO5/c13-8-6-17-11(16,10(15)9(8)14)7-12-4-2-1-3-5-12/h8-10,13-14,16H,1-7H2/q-1/p+1/t8-,9-,10+,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.1289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.291 g/mol  logS: 0.17301  SlogP: -2.7051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119136  Sterimol/B1: 2.92882  Sterimol/B2: 3.57546  Sterimol/B3: 4.28817
  Sterimol/B4: 4.42272  Sterimol/L: 12.812 
 
 Surface and Volume Properties
  Accessible surface: 441.802  Positive charged surface: 344.062  Negative charged surface: 97.7398  Volume: 228.25
  Hydrophobic surface: 304.138  Hydrophilic surface: 137.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 1  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:


MMs03569145
PUBCHEM-ZINC06158132